Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 712. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.24262 -1.37592 -0.0642 C -0.46421 -0.29126 -0.0642 H -2.33795 -1.30401 -0.0642 H -0.84572 -2.39929 -0.0642 H -0.92284 0.71439 -0.0642 C 0.98526 -0.29126 -0.0642 C 1.76367 -1.37592 -0.0642 H 1.44388 0.71439 -0.0642 H 2.859 -1.30401 -0.0642 H 1.36677 -2.39929 -0.0642 C -0.48693 -1.94771 1.92327 C 1.01332 -1.94771 1.92327 H -0.88227 -2.47005 1.01834 H -0.88232 -2.4701 2.82813 H 1.40882 -2.99239 1.92333 H 1.40836 -1.42509 2.82819 Add virtual bond connecting atoms H13 and H4 Dist= 2.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0977 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0976 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.1053 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4495 calculate D2E/DX2 analytically ! ! R6 R(4,13) 1.0855 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.3351 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.1053 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0977 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.0976 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.5003 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.1171 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.1171 calculate D2E/DX2 analytically ! ! R14 R(12,15) 1.117 calculate D2E/DX2 analytically ! ! R15 R(12,16) 1.1172 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.909 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.1366 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 114.9544 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.8193 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 125.6653 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 114.5154 calculate D2E/DX2 analytically ! ! A7 A(1,4,13) 92.786 calculate D2E/DX2 analytically ! ! A8 A(2,6,7) 125.6653 calculate D2E/DX2 analytically ! ! A9 A(2,6,8) 114.5154 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 119.8193 calculate D2E/DX2 analytically ! ! A11 A(6,7,9) 121.909 calculate D2E/DX2 analytically ! ! A12 A(6,7,10) 123.1366 calculate D2E/DX2 analytically ! ! A13 A(9,7,10) 114.9544 calculate D2E/DX2 analytically ! ! A14 A(12,11,13) 110.7248 calculate D2E/DX2 analytically ! ! A15 A(12,11,14) 110.7282 calculate D2E/DX2 analytically ! ! A16 A(13,11,14) 108.193 calculate D2E/DX2 analytically ! ! A17 A(11,12,15) 110.7359 calculate D2E/DX2 analytically ! ! A18 A(11,12,16) 110.7081 calculate D2E/DX2 analytically ! ! A19 A(15,12,16) 108.1957 calculate D2E/DX2 analytically ! ! A20 A(4,13,11) 139.9472 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -180.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,13) 93.1544 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,13) -86.8456 calculate D2E/DX2 analytically ! ! D7 D(1,2,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(5,2,6,7) 180.0 calculate D2E/DX2 analytically ! ! D10 D(5,2,6,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,4,13,11) -57.5175 calculate D2E/DX2 analytically ! ! D12 D(2,6,7,9) -180.0 calculate D2E/DX2 analytically ! ! D13 D(2,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,6,7,9) 0.0 calculate D2E/DX2 analytically ! ! D15 D(8,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D16 D(13,11,12,15) -60.0088 calculate D2E/DX2 analytically ! ! D17 D(13,11,12,16) 179.9866 calculate D2E/DX2 analytically ! ! D18 D(14,11,12,15) 59.9984 calculate D2E/DX2 analytically ! ! D19 D(14,11,12,16) -60.0063 calculate D2E/DX2 analytically ! ! D20 D(12,11,13,4) -59.6014 calculate D2E/DX2 analytically ! ! D21 D(14,11,13,4) 178.8862 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 66 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242619 -1.375923 -0.064204 2 6 0 -0.464207 -0.291262 -0.064204 3 1 0 -2.337952 -1.304011 -0.064204 4 1 0 -0.845721 -2.399290 -0.064205 5 1 0 -0.922835 0.714390 -0.064204 6 6 0 0.985257 -0.291262 -0.064204 7 6 0 1.763669 -1.375923 -0.064204 8 1 0 1.443885 0.714390 -0.064204 9 1 0 2.859001 -1.304011 -0.064204 10 1 0 1.366770 -2.399290 -0.064204 11 6 0 -0.486930 -1.947711 1.923266 12 6 0 1.013320 -1.947711 1.923266 13 1 0 -0.882266 -2.470053 1.018344 14 1 0 -0.882325 -2.470098 2.828129 15 1 0 1.408820 -2.992390 1.923326 16 1 0 1.408360 -1.425087 2.828187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335071 0.000000 3 H 1.097690 2.129925 0.000000 4 H 1.097638 2.142274 1.851051 0.000000 5 H 2.114632 1.105294 2.465055 3.114635 0.000000 6 C 2.477886 1.449464 3.474100 2.792179 2.156884 7 C 3.006288 2.477886 4.102251 2.802890 3.403926 8 H 3.403926 2.156884 4.286750 3.864880 2.366720 9 H 4.102251 3.474100 5.196953 3.863237 4.286750 10 H 2.802890 2.792179 3.863237 2.212491 3.864880 11 C 2.201827 2.587349 2.791176 2.069467 3.350645 12 C 3.060431 2.979420 3.949102 2.758622 3.845193 13 H 1.580786 2.468565 2.156521 1.085474 3.363662 14 H 3.113297 3.645235 3.441540 2.893431 4.302114 15 H 3.686919 3.841171 4.564997 3.063494 4.809064 16 H 3.923778 3.627394 4.734494 3.794190 4.286928 6 7 8 9 10 6 C 0.000000 7 C 1.335071 0.000000 8 H 1.105294 2.114632 0.000000 9 H 2.129925 1.097690 2.465055 0.000000 10 H 2.142274 1.097638 3.114635 1.851051 0.000000 11 C 2.976776 3.056497 3.842507 3.944571 2.755025 12 C 2.587402 2.200000 3.349955 2.787638 2.068547 13 H 3.067031 3.061046 4.089445 4.065543 2.497014 14 H 4.074405 4.069900 4.890583 4.870613 3.664564 15 H 3.380203 2.586340 4.206152 2.983944 2.074562 16 H 3.135363 2.914547 3.597853 3.238046 3.052331 11 12 13 14 15 11 C 0.000000 12 C 1.500250 0.000000 13 H 1.117146 2.164479 0.000000 14 H 1.117140 2.164517 1.809785 0.000000 15 H 2.164537 1.117038 2.518115 2.518095 0.000000 16 H 2.164288 1.117173 3.100718 2.517794 1.809755 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078884 -1.175689 0.481004 2 6 0 1.357870 -0.175206 -0.357815 3 1 0 1.568665 -2.154682 0.399694 4 1 0 0.350798 -1.088544 1.297769 5 1 0 2.101540 -0.323365 -1.161977 6 6 0 0.762277 1.145839 -0.325340 7 6 0 -0.156416 1.564250 0.548360 8 1 0 1.129042 1.833669 -1.108951 9 1 0 -0.566792 2.581834 0.516131 10 1 0 -0.558327 0.927926 1.347339 11 6 0 -0.989217 -1.260483 -0.269869 12 6 0 -1.605678 0.106849 -0.236256 13 1 0 -0.458638 -1.478604 0.688736 14 1 0 -1.771630 -2.043340 -0.421419 15 1 0 -2.345000 0.186982 0.597264 16 1 0 -2.135979 0.324775 -1.195090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0721213 3.9331618 2.3693733 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6521510239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.291843794682 A.U. after 17 cycles NFock= 16 Conv=0.24D-08 -V/T= 1.0137 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=9.07D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.42D-03 Max=3.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.72D-04 Max=8.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.07D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.60D-05 Max=3.37D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.81D-06 Max=6.10D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.66D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=2.93D-07 Max=2.28D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 29 RMS=4.32D-08 Max=3.00D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.71D-09 Max=4.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.37077 -1.15221 -1.12280 -0.89455 -0.80182 Alpha occ. eigenvalues -- -0.68783 -0.62740 -0.57410 -0.51981 -0.50074 Alpha occ. eigenvalues -- -0.49509 -0.46830 -0.44870 -0.43357 -0.38817 Alpha occ. eigenvalues -- -0.33218 -0.28005 Alpha virt. eigenvalues -- -0.01075 0.02705 0.09267 0.14104 0.14658 Alpha virt. eigenvalues -- 0.15459 0.16535 0.16820 0.17418 0.18555 Alpha virt. eigenvalues -- 0.18831 0.18974 0.19637 0.19953 0.20752 Alpha virt. eigenvalues -- 0.21304 0.22125 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125319 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.170239 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.884367 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871395 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.875718 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.120948 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165141 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.879174 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.886504 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.880453 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.391046 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.201605 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.897489 0.000000 0.000000 0.000000 14 H 0.000000 0.847266 0.000000 0.000000 15 H 0.000000 0.000000 0.886571 0.000000 16 H 0.000000 0.000000 0.000000 0.916765 Mulliken charges: 1 1 C -0.125319 2 C -0.170239 3 H 0.115633 4 H 0.128605 5 H 0.124282 6 C -0.120948 7 C -0.165141 8 H 0.120826 9 H 0.113496 10 H 0.119547 11 C -0.391046 12 C -0.201605 13 H 0.102511 14 H 0.152734 15 H 0.113429 16 H 0.083235 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.118919 2 C -0.045958 6 C -0.000122 7 C 0.067902 11 C -0.135801 12 C -0.004941 APT charges: 1 1 C -0.125319 2 C -0.170239 3 H 0.115633 4 H 0.128605 5 H 0.124282 6 C -0.120948 7 C -0.165141 8 H 0.120826 9 H 0.113496 10 H 0.119547 11 C -0.391046 12 C -0.201605 13 H 0.102511 14 H 0.152734 15 H 0.113429 16 H 0.083235 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.118919 2 C -0.045958 6 C -0.000122 7 C 0.067902 11 C -0.135801 12 C -0.004941 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4749 Y= -0.0060 Z= 1.1974 Tot= 1.2882 N-N= 1.416521510239D+02 E-N=-2.392700726773D+02 KE=-2.125434089076D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 53.520 -4.904 72.240 -6.979 -1.748 30.390 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028560918 0.022461691 -0.031207838 2 6 0.035531583 0.030130690 -0.013609356 3 1 -0.002136058 0.001369719 -0.000259223 4 1 0.000629287 -0.008367052 -0.060022321 5 1 -0.000076689 -0.000526387 0.001574678 6 6 -0.037659808 0.028065995 -0.010762579 7 6 0.011064590 -0.021397626 0.017277230 8 1 0.000042381 -0.000009709 0.000598151 9 1 0.000391855 0.000030412 0.000853898 10 1 0.000736692 -0.004211264 -0.019179322 11 6 0.118876873 -0.065055749 0.027128521 12 6 -0.103948111 -0.014536162 0.069990656 13 1 0.003406884 -0.033185500 0.060616785 14 1 -0.011320215 0.044913266 0.002288564 15 1 0.008720302 0.014128976 -0.028523271 16 1 0.004301353 0.006188701 -0.016764573 ------------------------------------------------------------------- Cartesian Forces: Max 0.118876873 RMS 0.033942394 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.116852401 RMS 0.031007542 Search for a saddle point. Step number 1 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.36813 -0.00482 0.01030 0.01218 0.01929 Eigenvalues --- 0.02199 0.02681 0.03556 0.03570 0.03799 Eigenvalues --- 0.04519 0.04696 0.05635 0.07988 0.09059 Eigenvalues --- 0.09994 0.10921 0.11366 0.11989 0.12410 Eigenvalues --- 0.12607 0.13905 0.15090 0.16515 0.18080 Eigenvalues --- 0.27724 0.31423 0.32018 0.32358 0.33840 Eigenvalues --- 0.35288 0.35713 0.36010 0.36958 0.37467 Eigenvalues --- 0.38659 0.44030 0.49098 0.75828 0.82129 Eigenvalues --- 0.93511 1.48120 Eigenvectors required to have negative eigenvalues: A20 R11 D13 R5 D18 1 0.48025 -0.34246 -0.26897 0.24549 0.23574 R7 A17 D16 A7 D15 1 -0.21392 0.20651 0.20580 0.17952 -0.17811 RFO step: Lambda0=2.159426705D-02 Lambda=-1.16138862D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.11902419 RMS(Int)= 0.02071722 Iteration 2 RMS(Cart)= 0.03977775 RMS(Int)= 0.00120575 Iteration 3 RMS(Cart)= 0.00101392 RMS(Int)= 0.00084614 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00084614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52292 0.03191 0.00000 0.03257 0.03257 2.55549 R2 2.07433 0.00222 0.00000 -0.00094 -0.00094 2.07340 R3 2.07424 0.05960 0.00000 0.02699 0.02699 2.10123 R4 2.08870 -0.00045 0.00000 -0.00216 -0.00216 2.08654 R5 2.73909 -0.02542 0.00000 -0.05448 -0.05448 2.68461 R6 2.05125 0.11685 0.00000 0.19059 0.19059 2.24184 R7 2.52292 0.02789 0.00000 0.04346 0.04346 2.56638 R8 2.08870 0.00001 0.00000 -0.00341 -0.00341 2.08529 R9 2.07433 0.00039 0.00000 -0.00044 -0.00044 2.07390 R10 2.07424 0.00366 0.00000 0.00746 0.00746 2.08170 R11 2.83506 -0.09093 0.00000 -0.07361 -0.07361 2.76145 R12 2.11110 0.04301 0.00000 -0.01445 -0.01445 2.09665 R13 2.11109 -0.01514 0.00000 -0.02098 -0.02098 2.09011 R14 2.11090 -0.01013 0.00000 -0.00901 -0.00901 2.10188 R15 2.11115 -0.00916 0.00000 -0.01120 -0.01120 2.09995 A1 2.12771 -0.00948 0.00000 -0.00919 -0.00932 2.11839 A2 2.14914 0.01641 0.00000 0.00995 0.00982 2.15896 A3 2.00633 -0.00693 0.00000 -0.00077 -0.00091 2.00543 A4 2.09124 0.00005 0.00000 0.00283 0.00251 2.09376 A5 2.19327 -0.00069 0.00000 -0.03262 -0.03295 2.16032 A6 1.99867 0.00065 0.00000 0.02979 0.02945 2.02812 A7 1.61942 0.09778 0.00000 0.06668 0.06668 1.68610 A8 2.19327 -0.00539 0.00000 -0.04239 -0.04253 2.15074 A9 1.99867 0.00274 0.00000 0.03217 0.03202 2.03069 A10 2.09124 0.00265 0.00000 0.01022 0.01008 2.10132 A11 2.12771 -0.00153 0.00000 -0.00566 -0.00654 2.12117 A12 2.14914 0.00306 0.00000 0.00422 0.00333 2.15247 A13 2.00633 -0.00152 0.00000 0.00143 0.00054 2.00687 A14 1.93251 0.03397 0.00000 0.03279 0.03072 1.96323 A15 1.93257 0.00802 0.00000 0.04734 0.04482 1.97739 A16 1.88832 0.00849 0.00000 0.04352 0.04053 1.92885 A17 1.93271 0.03014 0.00000 0.04349 0.04205 1.97475 A18 1.93222 0.01938 0.00000 0.03939 0.03794 1.97017 A19 1.88837 0.00452 0.00000 0.01965 0.01723 1.90560 A20 2.44254 0.05753 0.00000 -0.14131 -0.14131 2.30123 D1 0.00000 0.01175 0.00000 0.01001 0.00983 0.00983 D2 3.14159 0.01038 0.00000 -0.03981 -0.03969 3.10190 D3 -3.14159 0.00918 0.00000 -0.02225 -0.02237 3.11922 D4 0.00000 0.00782 0.00000 -0.07207 -0.07189 -0.07189 D5 1.62585 0.02555 0.00000 0.01410 0.01415 1.64001 D6 -1.51574 0.02315 0.00000 -0.01610 -0.01616 -1.53190 D7 0.00000 0.01097 0.00000 0.00613 0.00621 0.00621 D8 3.14159 0.01057 0.00000 0.03751 0.03774 -3.10385 D9 3.14159 0.00968 0.00000 -0.04137 -0.04160 3.09999 D10 0.00000 0.00927 0.00000 -0.00999 -0.01007 -0.01007 D11 -1.00387 -0.02440 0.00000 0.18088 0.18088 -0.82299 D12 -3.14159 0.00054 0.00000 0.01854 0.01849 -3.12310 D13 0.00000 0.01644 0.00000 0.10105 0.10094 0.10094 D14 0.00000 0.00096 0.00000 -0.01437 -0.01427 -0.01427 D15 3.14159 0.01687 0.00000 0.06814 0.06819 -3.07340 D16 -1.04735 0.00726 0.00000 0.01298 0.01303 -1.03432 D17 3.14136 -0.03085 0.00000 -0.06597 -0.06771 3.07365 D18 1.04717 0.04544 0.00000 0.12008 0.12182 1.16899 D19 -1.04731 0.00732 0.00000 0.04113 0.04109 -1.00622 D20 -1.04024 -0.00160 0.00000 -0.19554 -0.19470 -1.23494 D21 3.12215 -0.03796 0.00000 -0.30232 -0.30315 2.81900 Item Value Threshold Converged? Maximum Force 0.116852 0.000450 NO RMS Force 0.031008 0.000300 NO Maximum Displacement 0.277580 0.001800 NO RMS Displacement 0.108440 0.001200 NO Predicted change in Energy=-4.900138D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229931 -1.362054 -0.083507 2 6 0 -0.457120 -0.252707 -0.054409 3 1 0 -2.325039 -1.295878 -0.069539 4 1 0 -0.824135 -2.394983 -0.152464 5 1 0 -0.926749 0.745433 -0.006335 6 6 0 0.962919 -0.279954 -0.023665 7 6 0 1.685445 -1.429867 -0.027575 8 1 0 1.470402 0.698131 0.035508 9 1 0 2.782060 -1.418849 0.014020 10 1 0 1.234364 -2.427688 -0.147454 11 6 0 -0.437095 -2.015750 1.872659 12 6 0 1.021309 -1.931153 1.908517 13 1 0 -0.806494 -2.612817 1.013564 14 1 0 -0.877290 -2.383701 2.818257 15 1 0 1.515291 -2.925205 1.979127 16 1 0 1.396289 -1.278198 2.725770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352307 0.000000 3 H 1.097194 2.139523 0.000000 4 H 1.111921 2.175698 1.862155 0.000000 5 H 2.130581 1.104149 2.475108 3.145488 0.000000 6 C 2.446040 1.420633 3.441638 2.771912 2.150015 7 C 2.916701 2.444792 4.012941 2.691661 3.399402 8 H 3.398577 2.151166 4.288645 3.855851 2.397982 9 H 4.013578 3.443378 5.109262 3.739678 4.294158 10 H 2.685594 2.756868 3.735829 2.058765 3.841747 11 C 2.209636 2.611955 2.802620 2.096363 3.375576 12 C 3.059430 2.975905 3.938822 2.805074 3.824356 13 H 1.716762 2.613952 2.283291 1.186332 3.511765 14 H 3.096507 3.601373 3.408622 2.971218 4.215715 15 H 3.772816 3.894601 4.647566 3.209007 4.835204 16 H 3.846570 3.495161 4.654282 3.802857 4.117764 6 7 8 9 10 6 C 0.000000 7 C 1.358071 0.000000 8 H 1.103491 2.139766 0.000000 9 H 2.146572 1.097458 2.490485 0.000000 10 H 2.168356 1.101587 3.140054 1.854506 0.000000 11 C 2.927297 2.908492 3.791941 3.764809 2.654115 12 C 2.542281 2.107325 3.259292 2.636630 2.125784 13 H 3.106270 2.948408 4.135605 3.911824 2.355280 14 H 3.986056 3.946667 4.770015 4.710151 3.640943 15 H 3.363575 2.508355 4.111962 2.781269 2.201997 16 H 2.956973 2.772639 3.338993 3.048562 3.098865 11 12 13 14 15 11 C 0.000000 12 C 1.461295 0.000000 13 H 1.109499 2.146269 0.000000 14 H 1.106036 2.153394 1.820555 0.000000 15 H 2.156444 1.112269 2.533887 2.592645 0.000000 16 H 2.152459 1.111244 3.092751 2.529793 1.812255 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.286982 -0.939020 0.467906 2 6 0 1.381015 0.112703 -0.376944 3 1 0 1.940400 -1.814427 0.365225 4 1 0 0.579872 -0.980531 1.325017 5 1 0 2.120837 0.097329 -1.196439 6 6 0 0.531537 1.249956 -0.320003 7 6 0 -0.458332 1.394210 0.598532 8 1 0 0.692689 2.020866 -1.092932 9 1 0 -1.109782 2.277366 0.606427 10 1 0 -0.622557 0.687461 1.427405 11 6 0 -0.761224 -1.375112 -0.237194 12 6 0 -1.579906 -0.165082 -0.268357 13 1 0 -0.293360 -1.545455 0.754307 14 1 0 -1.304261 -2.279346 -0.570045 15 1 0 -2.408389 -0.178535 0.473652 16 1 0 -1.995874 0.049343 -1.276254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2670072 3.9086197 2.4579070 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3184516888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995482 -0.011627 0.003118 -0.094187 Ang= -10.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.242803446982 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 1.0114 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017131637 0.012886874 -0.008029187 2 6 0.018841546 0.018371085 -0.009999934 3 1 -0.001090001 0.000515719 0.000298700 4 1 -0.004918669 0.007419704 -0.048642447 5 1 -0.000643847 -0.000685668 0.000498096 6 6 -0.019152170 0.019636281 -0.014181768 7 6 0.004383793 -0.016691782 0.029444722 8 1 0.000896347 -0.000848106 0.000360906 9 1 0.000316275 0.000502123 -0.000376266 10 1 0.002118951 -0.000299289 -0.018667272 11 6 0.080003132 -0.050871831 0.017411676 12 6 -0.063391656 -0.007279636 0.044665243 13 1 0.003793597 -0.033345722 0.044250510 14 1 -0.013644109 0.038117412 -0.001512654 15 1 0.006334966 0.008481129 -0.023819182 16 1 0.003283483 0.004091709 -0.011701144 ------------------------------------------------------------------- Cartesian Forces: Max 0.080003132 RMS 0.023789808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075844962 RMS 0.018959176 Search for a saddle point. Step number 2 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.37702 0.00045 0.00958 0.01129 0.01950 Eigenvalues --- 0.02207 0.02679 0.03508 0.03674 0.03884 Eigenvalues --- 0.04474 0.04690 0.05606 0.08086 0.08771 Eigenvalues --- 0.09984 0.10933 0.11353 0.12002 0.12412 Eigenvalues --- 0.12610 0.13971 0.15038 0.16499 0.18058 Eigenvalues --- 0.27852 0.31423 0.31996 0.32361 0.33851 Eigenvalues --- 0.35290 0.35686 0.35986 0.37003 0.37468 Eigenvalues --- 0.38762 0.44040 0.49400 0.75703 0.82171 Eigenvalues --- 0.93195 1.48658 Eigenvectors required to have negative eigenvalues: A20 R11 D13 R5 D18 1 0.49284 -0.33639 -0.27165 0.24484 0.22691 R7 D16 A17 D15 A7 1 -0.21497 0.20333 0.19264 -0.17939 0.17284 RFO step: Lambda0=2.801867335D-03 Lambda=-8.17007709D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.09479305 RMS(Int)= 0.00798385 Iteration 2 RMS(Cart)= 0.00907494 RMS(Int)= 0.00186969 Iteration 3 RMS(Cart)= 0.00004365 RMS(Int)= 0.00186940 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00186940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55549 0.01998 0.00000 0.01816 0.01816 2.57365 R2 2.07340 0.00112 0.00000 0.00047 0.00047 2.07387 R3 2.10123 0.03392 0.00000 0.01053 0.01053 2.11175 R4 2.08654 -0.00032 0.00000 -0.00004 -0.00004 2.08650 R5 2.68461 -0.01155 0.00000 -0.02520 -0.02520 2.65941 R6 2.24184 0.07584 0.00000 0.21034 0.21034 2.45218 R7 2.56638 0.01756 0.00000 0.02792 0.02792 2.59430 R8 2.08529 -0.00032 0.00000 -0.00287 -0.00287 2.08243 R9 2.07390 0.00031 0.00000 -0.00092 -0.00092 2.07297 R10 2.08170 0.00143 0.00000 0.00449 0.00449 2.08619 R11 2.76145 -0.05314 0.00000 -0.08977 -0.08977 2.67167 R12 2.09665 0.01957 0.00000 -0.01710 -0.01710 2.07955 R13 2.09011 -0.00854 0.00000 -0.01738 -0.01738 2.07272 R14 2.10188 -0.00628 0.00000 -0.01032 -0.01032 2.09156 R15 2.09995 -0.00509 0.00000 -0.00662 -0.00662 2.09333 A1 2.11839 -0.00605 0.00000 -0.01384 -0.01395 2.10444 A2 2.15896 0.01103 0.00000 0.02499 0.02487 2.18383 A3 2.00543 -0.00509 0.00000 -0.01193 -0.01205 1.99338 A4 2.09376 -0.00153 0.00000 -0.01043 -0.01067 2.08309 A5 2.16032 0.00096 0.00000 -0.00097 -0.00123 2.15910 A6 2.02812 0.00033 0.00000 0.00967 0.00941 2.03753 A7 1.68610 0.06064 0.00000 0.03538 0.03538 1.72147 A8 2.15074 -0.00233 0.00000 -0.02023 -0.02053 2.13021 A9 2.03069 0.00214 0.00000 0.01761 0.01730 2.04799 A10 2.10132 0.00005 0.00000 0.00137 0.00107 2.10239 A11 2.12117 -0.00157 0.00000 -0.00350 -0.00574 2.11543 A12 2.15247 0.00105 0.00000 -0.01278 -0.01502 2.13746 A13 2.00687 -0.00056 0.00000 0.00786 0.00558 2.01246 A14 1.96323 0.01062 0.00000 0.04305 0.03732 2.00055 A15 1.97739 0.01431 0.00000 0.08594 0.08018 2.05757 A16 1.92885 0.00888 0.00000 0.04118 0.03362 1.96248 A17 1.97475 0.02124 0.00000 0.06245 0.05972 2.03448 A18 1.97017 0.01323 0.00000 0.03613 0.03336 2.00353 A19 1.90560 0.00228 0.00000 0.02379 0.01982 1.92542 A20 2.30123 0.00568 0.00000 -0.11696 -0.11696 2.18427 D1 0.00983 0.00299 0.00000 0.00624 0.00611 0.01594 D2 3.10190 -0.00325 0.00000 -0.03692 -0.03682 3.06509 D3 3.11922 -0.00136 0.00000 -0.02469 -0.02479 3.09442 D4 -0.07189 -0.00761 0.00000 -0.06785 -0.06772 -0.13961 D5 1.64001 0.00451 0.00000 0.02007 0.02010 1.66011 D6 -1.53190 0.00037 0.00000 -0.00913 -0.00916 -1.54105 D7 0.00621 0.00391 0.00000 0.01500 0.01502 0.02123 D8 -3.10385 0.00896 0.00000 0.06040 0.06060 -3.04325 D9 3.09999 -0.00217 0.00000 -0.02718 -0.02739 3.07261 D10 -0.01007 0.00288 0.00000 0.01822 0.01820 0.00813 D11 -0.82299 -0.01570 0.00000 -0.01526 -0.01526 -0.83825 D12 -3.12310 0.00227 0.00000 0.02148 0.02158 -3.10153 D13 0.10094 0.01887 0.00000 0.15079 0.15050 0.25145 D14 -0.01427 -0.00294 0.00000 -0.02542 -0.02513 -0.03940 D15 -3.07340 0.01366 0.00000 0.10389 0.10379 -2.96961 D16 -1.03432 0.00538 0.00000 0.02848 0.02761 -1.00671 D17 3.07365 -0.02560 0.00000 -0.08352 -0.08698 2.98667 D18 1.16899 0.03828 0.00000 0.19210 0.19556 1.36455 D19 -1.00622 0.00731 0.00000 0.08010 0.08097 -0.92525 D20 -1.23494 0.00564 0.00000 0.00045 0.00080 -1.23415 D21 2.81900 -0.02920 0.00000 -0.18249 -0.18283 2.63617 Item Value Threshold Converged? Maximum Force 0.075845 0.000450 NO RMS Force 0.018959 0.000300 NO Maximum Displacement 0.339862 0.001800 NO RMS Displacement 0.097343 0.001200 NO Predicted change in Energy=-4.290788D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230969 -1.361903 -0.099787 2 6 0 -0.457988 -0.240921 -0.072870 3 1 0 -2.325734 -1.285265 -0.098181 4 1 0 -0.844847 -2.407314 -0.182319 5 1 0 -0.943068 0.750180 -0.033970 6 6 0 0.946309 -0.262571 0.016402 7 6 0 1.655568 -1.437216 0.059560 8 1 0 1.461448 0.705361 0.126327 9 1 0 2.747298 -1.438331 0.166647 10 1 0 1.206171 -2.410829 -0.202845 11 6 0 -0.386957 -2.074266 1.871574 12 6 0 1.024229 -1.990358 1.853910 13 1 0 -0.818673 -2.705544 1.080312 14 1 0 -0.880115 -2.221226 2.840208 15 1 0 1.577923 -2.945560 1.931583 16 1 0 1.453634 -1.239477 2.545923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361919 0.000000 3 H 1.097446 2.140040 0.000000 4 H 1.117492 2.203383 1.859866 0.000000 5 H 2.132630 1.104128 2.461488 3.162503 0.000000 6 C 2.441838 1.407298 3.430059 2.801367 2.144283 7 C 2.891913 2.432237 3.987323 2.692893 3.397994 8 H 3.402031 2.149270 4.284360 3.886258 2.410270 9 H 3.987911 3.430016 5.082245 3.736872 4.295186 10 H 2.655281 2.737666 3.708396 2.051123 3.826189 11 C 2.259664 2.673398 2.874250 2.130507 3.452224 12 C 3.049230 2.994992 3.940821 2.795268 3.865863 13 H 1.835209 2.744865 2.382703 1.297637 3.633060 14 H 3.083035 3.547650 3.405872 3.028455 4.134502 15 H 3.811077 3.934188 4.702665 3.260077 4.886439 16 H 3.771188 3.392563 4.612700 3.753686 4.044596 6 7 8 9 10 6 C 0.000000 7 C 1.372845 0.000000 8 H 1.101972 2.152389 0.000000 9 H 2.156048 1.096969 2.500090 0.000000 10 H 2.174996 1.103964 3.143908 1.859395 0.000000 11 C 2.915733 2.803772 3.766804 3.624189 2.637148 12 C 2.523441 1.980971 3.231502 2.473976 2.107164 13 H 3.196120 2.961834 4.212280 3.893168 2.415231 14 H 3.891790 3.844004 4.627415 4.573727 3.694416 15 H 3.356379 2.405327 4.074523 2.598879 2.231573 16 H 2.758659 2.502374 3.104335 2.715522 2.998171 11 12 13 14 15 11 C 0.000000 12 C 1.413789 0.000000 13 H 1.100448 2.122788 0.000000 14 H 1.096838 2.156991 1.826355 0.000000 15 H 2.150235 1.106807 2.554592 2.718862 0.000000 16 H 2.130585 1.107743 3.075832 2.548886 1.817576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346206 -0.874340 0.461859 2 6 0 1.405243 0.222433 -0.343391 3 1 0 2.061485 -1.697325 0.337525 4 1 0 0.640219 -1.006132 1.318013 5 1 0 2.172280 0.271203 -1.136091 6 6 0 0.469976 1.273160 -0.301709 7 6 0 -0.576757 1.282007 0.586533 8 1 0 0.562497 2.063628 -1.063905 9 1 0 -1.319047 2.089675 0.582170 10 1 0 -0.619890 0.606173 1.458384 11 6 0 -0.730568 -1.383736 -0.268625 12 6 0 -1.552723 -0.234104 -0.233921 13 1 0 -0.293028 -1.663966 0.701435 14 1 0 -1.088023 -2.253281 -0.833577 15 1 0 -2.415568 -0.263315 0.458658 16 1 0 -1.869190 0.140826 -1.227083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4438621 3.8688113 2.4819301 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7590722370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999474 -0.015132 0.006364 -0.027961 Ang= -3.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.200601881814 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 1.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007969990 0.004459186 0.003235158 2 6 0.012347995 0.011252615 -0.005889095 3 1 -0.000641590 0.000128724 0.001054420 4 1 -0.004798437 0.014399867 -0.039889577 5 1 -0.000712906 -0.000375673 -0.000475027 6 6 -0.013243206 0.017014249 -0.014873429 7 6 -0.002113247 -0.019770382 0.032590774 8 1 0.001126706 -0.000793046 -0.000350180 9 1 0.001655715 0.001085314 -0.002408738 10 1 0.003824483 0.001287315 -0.019698638 11 6 0.028485889 -0.041496381 0.006767614 12 6 -0.012856374 0.010127935 0.028310737 13 1 0.000350247 -0.031557095 0.034112061 14 1 -0.010269854 0.031697302 -0.003472124 15 1 0.003245721 0.001903470 -0.017392946 16 1 0.001568850 0.000636599 -0.001621009 ------------------------------------------------------------------- Cartesian Forces: Max 0.041496381 RMS 0.015840241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052249927 RMS 0.011674867 Search for a saddle point. Step number 3 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.38402 -0.00245 0.00954 0.01108 0.01939 Eigenvalues --- 0.02223 0.02652 0.03488 0.03654 0.04242 Eigenvalues --- 0.04500 0.05026 0.05851 0.08169 0.08486 Eigenvalues --- 0.10070 0.10922 0.11364 0.12002 0.12398 Eigenvalues --- 0.12580 0.14304 0.14931 0.16475 0.17938 Eigenvalues --- 0.27822 0.31422 0.32029 0.32448 0.33838 Eigenvalues --- 0.35292 0.35662 0.35985 0.36994 0.37473 Eigenvalues --- 0.38891 0.44983 0.49208 0.75678 0.82160 Eigenvalues --- 0.93488 1.48560 Eigenvectors required to have negative eigenvalues: A20 R11 D13 R5 R7 1 0.50490 -0.32781 -0.28946 0.24428 -0.21658 D18 D16 D15 D4 A8 1 0.19889 0.19739 -0.19263 0.17912 0.17284 RFO step: Lambda0=1.503048923D-04 Lambda=-5.53673370D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.08747224 RMS(Int)= 0.01272707 Iteration 2 RMS(Cart)= 0.01996057 RMS(Int)= 0.00119174 Iteration 3 RMS(Cart)= 0.00037873 RMS(Int)= 0.00116189 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00116189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57365 0.00940 0.00000 -0.00218 -0.00218 2.57147 R2 2.07387 0.00065 0.00000 -0.00115 -0.00115 2.07273 R3 2.11175 0.01484 0.00000 -0.01763 -0.01763 2.09412 R4 2.08650 -0.00004 0.00000 -0.00034 -0.00034 2.08616 R5 2.65941 -0.00901 0.00000 0.01318 0.01318 2.67259 R6 2.45218 0.05225 0.00000 0.24924 0.24924 2.70142 R7 2.59430 0.01696 0.00000 0.00161 0.00161 2.59591 R8 2.08243 -0.00020 0.00000 -0.00018 -0.00018 2.08225 R9 2.07297 0.00141 0.00000 0.00389 0.00389 2.07686 R10 2.08619 0.00199 0.00000 -0.00195 -0.00195 2.08424 R11 2.67167 -0.00739 0.00000 -0.02178 -0.02178 2.64989 R12 2.07955 0.01469 0.00000 -0.00808 -0.00808 2.07146 R13 2.07272 -0.00270 0.00000 0.00111 0.00111 2.07383 R14 2.09156 -0.00124 0.00000 -0.00621 -0.00621 2.08535 R15 2.09333 0.00003 0.00000 0.00304 0.00304 2.09637 A1 2.10444 0.00144 0.00000 0.00559 0.00544 2.10988 A2 2.18383 -0.00334 0.00000 -0.01355 -0.01371 2.17012 A3 1.99338 0.00177 0.00000 0.00629 0.00614 1.99952 A4 2.08309 0.00369 0.00000 0.00502 0.00500 2.08809 A5 2.15910 -0.00968 0.00000 -0.00142 -0.00144 2.15766 A6 2.03753 0.00562 0.00000 -0.00266 -0.00268 2.03484 A7 1.72147 0.02541 0.00000 0.04089 0.04089 1.76236 A8 2.13021 -0.00675 0.00000 0.00882 0.00881 2.13902 A9 2.04799 0.00416 0.00000 -0.00372 -0.00373 2.04426 A10 2.10239 0.00232 0.00000 -0.00580 -0.00582 2.09657 A11 2.11543 -0.00189 0.00000 -0.00789 -0.00862 2.10681 A12 2.13746 -0.00177 0.00000 -0.01194 -0.01266 2.12479 A13 2.01246 0.00025 0.00000 0.00763 0.00688 2.01933 A14 2.00055 0.01695 0.00000 0.06276 0.05858 2.05913 A15 2.05757 0.00538 0.00000 0.01333 0.00854 2.06611 A16 1.96248 -0.00006 0.00000 0.03764 0.03311 1.99558 A17 2.03448 0.01028 0.00000 0.04451 0.04330 2.07778 A18 2.00353 0.00436 0.00000 0.00608 0.00484 2.00836 A19 1.92542 0.00092 0.00000 0.02091 0.01927 1.94469 A20 2.18427 -0.00563 0.00000 -0.11913 -0.11913 2.06514 D1 0.01594 0.00220 0.00000 -0.00954 -0.00955 0.00639 D2 3.06509 -0.00245 0.00000 0.00292 0.00293 3.06802 D3 3.09442 -0.00028 0.00000 -0.04343 -0.04345 3.05098 D4 -0.13961 -0.00493 0.00000 -0.03098 -0.03097 -0.17057 D5 1.66011 0.00397 0.00000 0.06347 0.06346 1.72356 D6 -1.54105 0.00163 0.00000 0.03150 0.03151 -1.50954 D7 0.02123 0.00381 0.00000 -0.05941 -0.05940 -0.03817 D8 -3.04325 0.00782 0.00000 -0.04876 -0.04874 -3.09199 D9 3.07261 -0.00079 0.00000 -0.04688 -0.04690 3.02571 D10 0.00813 0.00321 0.00000 -0.03623 -0.03624 -0.02811 D11 -0.83825 0.00320 0.00000 0.10868 0.10868 -0.72957 D12 -3.10153 -0.00028 0.00000 -0.03141 -0.03133 -3.13285 D13 0.25145 0.01964 0.00000 0.03914 0.03905 0.29049 D14 -0.03940 -0.00434 0.00000 -0.04227 -0.04218 -0.08158 D15 -2.96961 0.01558 0.00000 0.02828 0.02820 -2.94142 D16 -1.00671 0.00210 0.00000 0.11536 0.11540 -0.89132 D17 2.98667 -0.01479 0.00000 0.02997 0.02904 3.01572 D18 1.36455 0.02937 0.00000 0.27092 0.27185 1.63639 D19 -0.92525 0.01248 0.00000 0.18553 0.18549 -0.73976 D20 -1.23415 0.00463 0.00000 -0.10494 -0.10327 -1.33742 D21 2.63617 -0.02302 0.00000 -0.24046 -0.24213 2.39404 Item Value Threshold Converged? Maximum Force 0.052250 0.000450 NO RMS Force 0.011675 0.000300 NO Maximum Displacement 0.275740 0.001800 NO RMS Displacement 0.100630 0.001200 NO Predicted change in Energy=-3.067102D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226548 -1.337781 -0.080876 2 6 0 -0.440851 -0.227157 -0.051349 3 1 0 -2.319075 -1.256167 -0.028128 4 1 0 -0.848858 -2.366475 -0.245682 5 1 0 -0.907617 0.769709 0.032829 6 6 0 0.972652 -0.268171 -0.029076 7 6 0 1.677497 -1.446645 0.008707 8 1 0 1.502176 0.695463 0.042709 9 1 0 2.776241 -1.442961 0.033464 10 1 0 1.208040 -2.411920 -0.244901 11 6 0 -0.400874 -2.180889 1.874923 12 6 0 0.985305 -1.981093 1.945138 13 1 0 -0.785085 -2.851459 1.097550 14 1 0 -0.973393 -2.198699 2.811001 15 1 0 1.652553 -2.859601 1.972723 16 1 0 1.312064 -1.201393 2.663439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360764 0.000000 3 H 1.096839 2.141758 0.000000 4 H 1.108162 2.186531 1.855169 0.000000 5 H 2.134516 1.103946 2.469838 3.149074 0.000000 6 C 2.446065 1.414273 3.436801 2.787059 2.148589 7 C 2.907466 2.445027 4.001278 2.700606 3.405234 8 H 3.405186 2.153004 4.291367 3.871175 2.410957 9 H 4.005803 3.440211 5.099110 3.751286 4.297291 10 H 2.666065 2.743992 3.717969 2.057400 3.830914 11 C 2.284232 2.743937 2.855907 2.175339 3.515128 12 C 3.067715 3.015986 3.916404 2.883117 3.847985 13 H 1.968451 2.885382 2.482988 1.429528 3.776440 14 H 3.027907 3.516196 3.280226 3.063816 4.066204 15 H 3.849991 3.925427 4.727392 3.379579 4.846602 16 H 3.740911 3.375192 4.520254 3.806572 3.966400 6 7 8 9 10 6 C 0.000000 7 C 1.373695 0.000000 8 H 1.101879 2.149539 0.000000 9 H 2.153364 1.099029 2.489213 0.000000 10 H 2.167407 1.102934 3.134496 1.864303 0.000000 11 C 3.028247 2.888166 3.905382 3.745607 2.671261 12 C 2.613768 2.124742 3.324205 2.674236 2.243099 13 H 3.321492 3.037004 4.350277 3.974820 2.442932 14 H 3.947159 3.930096 4.708296 4.727114 3.760671 15 H 3.344395 2.419592 4.047968 2.651466 2.305616 16 H 2.869798 2.690964 3.240745 3.019758 3.151926 11 12 13 14 15 11 C 0.000000 12 C 1.402263 0.000000 13 H 1.096171 2.147143 0.000000 14 H 1.097423 2.152572 1.843223 0.000000 15 H 2.164897 1.103521 2.589996 2.834624 0.000000 16 H 2.124930 1.109351 3.093988 2.497940 1.828299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054447 -1.201639 0.448573 2 6 0 1.403741 -0.176145 -0.374855 3 1 0 1.472747 -2.205544 0.306249 4 1 0 0.416720 -1.091574 1.348136 5 1 0 2.112941 -0.356906 -1.201329 6 6 0 0.836785 1.117276 -0.298749 7 6 0 -0.156188 1.437746 0.594750 8 1 0 1.163751 1.854162 -1.049902 9 1 0 -0.580951 2.451001 0.622216 10 1 0 -0.377329 0.802575 1.468888 11 6 0 -1.146088 -1.167479 -0.163144 12 6 0 -1.593170 0.154416 -0.301173 13 1 0 -0.850926 -1.508883 0.835812 14 1 0 -1.608491 -1.942409 -0.787647 15 1 0 -2.385818 0.524929 0.371276 16 1 0 -1.759808 0.487598 -1.346104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2796926 3.7692925 2.4075514 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6892984355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989865 0.011299 -0.003127 0.141529 Ang= 16.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.170249671566 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002936193 0.014361551 -0.003971891 2 6 -0.002595246 -0.000170124 -0.005076792 3 1 -0.000525203 0.000085069 0.001021769 4 1 -0.003773107 0.011749676 -0.029078214 5 1 -0.000510420 -0.000482187 -0.000198255 6 6 0.005375649 -0.005187324 -0.004995329 7 6 -0.006290258 0.009090332 0.000517361 8 1 0.000712274 -0.000481505 0.000478477 9 1 -0.001597559 -0.000653766 0.003285512 10 1 0.003330607 0.001059440 -0.007005947 11 6 0.044923202 -0.029645280 0.015123865 12 6 -0.034042404 -0.006237847 0.038875410 13 1 0.001759782 -0.026305017 0.025721047 14 1 -0.009968003 0.027978639 -0.008448299 15 1 0.003776435 0.004982007 -0.020313408 16 1 0.002360445 -0.000143664 -0.005935306 ------------------------------------------------------------------- Cartesian Forces: Max 0.044923202 RMS 0.014562804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052662929 RMS 0.012927698 Search for a saddle point. Step number 4 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.40375 -0.00654 0.01032 0.01650 0.02100 Eigenvalues --- 0.02221 0.02734 0.03546 0.03936 0.04412 Eigenvalues --- 0.04823 0.05411 0.05698 0.07922 0.08262 Eigenvalues --- 0.10060 0.10909 0.11403 0.11988 0.12418 Eigenvalues --- 0.12593 0.14090 0.14915 0.16462 0.17942 Eigenvalues --- 0.27779 0.31419 0.32003 0.32458 0.33846 Eigenvalues --- 0.35292 0.35640 0.35977 0.36989 0.37474 Eigenvalues --- 0.38864 0.45020 0.49645 0.75618 0.82336 Eigenvalues --- 0.93437 1.48532 Eigenvectors required to have negative eigenvalues: A20 R11 D18 D13 R5 1 -0.44699 0.33010 -0.29381 0.26708 -0.24388 D16 R7 A7 D15 A8 1 -0.23780 0.21707 -0.17884 0.17770 -0.17319 RFO step: Lambda0=7.228898831D-03 Lambda=-4.57575702D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.08730769 RMS(Int)= 0.01472675 Iteration 2 RMS(Cart)= 0.04225838 RMS(Int)= 0.00077312 Iteration 3 RMS(Cart)= 0.00080774 RMS(Int)= 0.00043436 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00043436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57147 0.00140 0.00000 0.01261 0.01261 2.58408 R2 2.07273 0.00058 0.00000 0.00115 0.00115 2.07388 R3 2.09412 0.01570 0.00000 0.00020 0.00020 2.09432 R4 2.08616 -0.00023 0.00000 -0.00028 -0.00028 2.08588 R5 2.67259 0.00130 0.00000 -0.01993 -0.01993 2.65265 R6 2.70142 0.05266 0.00000 0.21854 0.21854 2.91995 R7 2.59591 -0.01057 0.00000 0.00523 0.00523 2.60114 R8 2.08225 -0.00005 0.00000 -0.00039 -0.00039 2.08186 R9 2.07686 -0.00153 0.00000 -0.00134 -0.00134 2.07553 R10 2.08424 -0.00073 0.00000 0.00044 0.00044 2.08468 R11 2.64989 -0.02715 0.00000 -0.00257 -0.00257 2.64732 R12 2.07146 0.01428 0.00000 -0.01330 -0.01330 2.05817 R13 2.07383 -0.00246 0.00000 -0.00516 -0.00516 2.06866 R14 2.08535 -0.00219 0.00000 -0.00311 -0.00311 2.08225 R15 2.09637 -0.00325 0.00000 -0.01228 -0.01228 2.08409 A1 2.10988 -0.00751 0.00000 -0.01558 -0.01598 2.09390 A2 2.17012 0.01315 0.00000 0.00948 0.00907 2.17918 A3 1.99952 -0.00581 0.00000 0.00179 0.00136 2.00088 A4 2.08809 -0.00615 0.00000 -0.01234 -0.01268 2.07541 A5 2.15766 0.01007 0.00000 -0.00440 -0.00476 2.15290 A6 2.03484 -0.00389 0.00000 0.01339 0.01301 2.04785 A7 1.76236 0.03286 0.00000 0.03088 0.03088 1.79324 A8 2.13902 0.00322 0.00000 -0.01429 -0.01447 2.12455 A9 2.04426 -0.00120 0.00000 0.01006 0.00988 2.05414 A10 2.09657 -0.00202 0.00000 0.00163 0.00146 2.09803 A11 2.10681 -0.00006 0.00000 0.00022 0.00022 2.10703 A12 2.12479 0.00090 0.00000 0.01654 0.01653 2.14132 A13 2.01933 -0.00160 0.00000 -0.01550 -0.01551 2.00382 A14 2.05913 0.00715 0.00000 -0.02279 -0.02305 2.03607 A15 2.06611 0.00205 0.00000 0.03734 0.03712 2.10323 A16 1.99558 0.00090 0.00000 0.01146 0.01112 2.00671 A17 2.07778 0.01053 0.00000 0.00523 0.00374 2.08152 A18 2.00836 0.00767 0.00000 0.03466 0.03315 2.04151 A19 1.94469 -0.00024 0.00000 0.03111 0.02925 1.97394 A20 2.06514 0.02489 0.00000 -0.18052 -0.18052 1.88462 D1 0.00639 0.00618 0.00000 0.01044 0.01016 0.01654 D2 3.06802 0.00642 0.00000 -0.04062 -0.04054 3.02748 D3 3.05098 0.00356 0.00000 -0.04638 -0.04646 3.00452 D4 -0.17057 0.00381 0.00000 -0.09744 -0.09716 -0.26773 D5 1.72356 0.01839 0.00000 0.07104 0.07120 1.79476 D6 -1.50954 0.01575 0.00000 0.01652 0.01635 -1.49319 D7 -0.03817 0.00515 0.00000 0.02231 0.02244 -0.01573 D8 -3.09199 0.00529 0.00000 0.05621 0.05641 -3.03558 D9 3.02571 0.00527 0.00000 -0.02839 -0.02858 2.99713 D10 -0.02811 0.00541 0.00000 0.00552 0.00539 -0.02273 D11 -0.72957 -0.01220 0.00000 0.15938 0.15938 -0.57018 D12 -3.13285 0.00318 0.00000 0.06801 0.06797 -3.06489 D13 0.29049 0.00670 0.00000 0.06510 0.06505 0.35555 D14 -0.08158 0.00309 0.00000 0.03349 0.03353 -0.04804 D15 -2.94142 0.00660 0.00000 0.03058 0.03062 -2.91079 D16 -0.89132 0.01006 0.00000 0.07727 0.07762 -0.81369 D17 3.01572 -0.01260 0.00000 -0.02673 -0.02733 2.98838 D18 1.63639 0.02747 0.00000 0.12511 0.12572 1.76211 D19 -0.73976 0.00480 0.00000 0.02112 0.02076 -0.71900 D20 -1.33742 -0.00956 0.00000 -0.21249 -0.21261 -1.55003 D21 2.39404 -0.02656 0.00000 -0.26797 -0.26785 2.12619 Item Value Threshold Converged? Maximum Force 0.052663 0.000450 NO RMS Force 0.012928 0.000300 NO Maximum Displacement 0.299833 0.001800 NO RMS Displacement 0.101300 0.001200 NO Predicted change in Energy=-2.184154D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200628 -1.335360 -0.020506 2 6 0 -0.419335 -0.213197 -0.035083 3 1 0 -2.287191 -1.245309 0.104649 4 1 0 -0.846685 -2.356835 -0.264584 5 1 0 -0.898529 0.772438 0.096327 6 6 0 0.983737 -0.249934 -0.057058 7 6 0 1.676955 -1.439051 -0.047096 8 1 0 1.522463 0.706540 0.035745 9 1 0 2.773864 -1.448666 0.007758 10 1 0 1.219992 -2.397607 -0.345972 11 6 0 -0.410650 -2.234889 1.834893 12 6 0 0.963815 -2.010806 1.987088 13 1 0 -0.704094 -3.010124 1.128413 14 1 0 -1.093052 -2.097086 2.679691 15 1 0 1.639075 -2.872129 2.114685 16 1 0 1.264490 -1.133225 2.583522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367436 0.000000 3 H 1.097449 2.138614 0.000000 4 H 1.108269 2.197836 1.856578 0.000000 5 H 2.132540 1.103799 2.449440 3.150443 0.000000 6 C 2.439454 1.403724 3.422848 2.798668 2.147486 7 C 2.879573 2.428434 3.971778 2.694139 3.397701 8 H 3.404078 2.149770 4.281114 3.884241 2.422647 9 H 3.976207 3.424141 5.066066 3.742635 4.292741 10 H 2.663399 2.748762 3.719030 2.068680 3.838352 11 C 2.208104 2.753930 2.737594 2.147743 3.507799 12 C 3.028444 3.038697 3.833875 2.909926 3.845744 13 H 2.090788 3.042633 2.582414 1.545173 3.925657 14 H 2.807644 3.372378 2.963500 2.965960 3.865977 15 H 3.870996 3.991050 4.701314 3.479289 4.878122 16 H 3.591466 3.246354 4.332645 3.750465 3.807406 6 7 8 9 10 6 C 0.000000 7 C 1.376463 0.000000 8 H 1.101672 2.152740 0.000000 9 H 2.155393 1.098322 2.492328 0.000000 10 H 2.179860 1.103165 3.142122 1.854760 0.000000 11 C 3.076336 2.921187 3.952957 3.754690 2.727937 12 C 2.698073 2.230107 3.391725 2.740443 2.378741 13 H 3.445688 3.085367 4.468230 3.973691 2.500219 14 H 3.900618 3.942248 4.657434 4.744757 3.820357 15 H 3.467253 2.593925 4.140346 2.784445 2.540794 16 H 2.798515 2.680263 3.153166 3.002045 3.191016 11 12 13 14 15 11 C 0.000000 12 C 1.400903 0.000000 13 H 1.089134 2.125531 0.000000 14 H 1.094690 2.172060 1.841573 0.000000 15 H 2.164655 1.101878 2.546020 2.895590 0.000000 16 H 2.140141 1.102855 3.084708 2.548781 1.839541 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570511 -1.443033 0.441296 2 6 0 1.282198 -0.597079 -0.363530 3 1 0 0.604955 -2.525720 0.265241 4 1 0 0.047758 -1.142484 1.371167 5 1 0 1.872358 -1.021298 -1.194266 6 6 0 1.187224 0.801432 -0.288758 7 6 0 0.343094 1.422970 0.603309 8 1 0 1.723623 1.392363 -1.048203 9 1 0 0.228156 2.515255 0.599338 10 1 0 -0.046859 0.919743 1.504237 11 6 0 -1.455454 -0.763825 -0.115363 12 6 0 -1.503751 0.616190 -0.351492 13 1 0 -1.430713 -1.080776 0.926339 14 1 0 -1.948042 -1.462225 -0.799424 15 1 0 -2.215207 1.235505 0.218082 16 1 0 -1.378964 0.949702 -1.395277 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2778001 3.7230383 2.3976962 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.4519987126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987059 0.006056 0.006608 0.160109 Ang= 18.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.151717170111 A.U. after 15 cycles NFock= 14 Conv=0.19D-08 -V/T= 1.0071 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001581617 0.012741777 -0.002642953 2 6 -0.013038647 -0.002678293 -0.001938953 3 1 -0.000426407 -0.000740974 0.000635552 4 1 -0.004039433 0.013141711 -0.024364796 5 1 -0.000030564 0.000187269 -0.001055971 6 6 0.014475700 -0.012977582 -0.001944446 7 6 -0.004952110 0.008927809 0.003758002 8 1 0.000853172 -0.000490559 0.000013102 9 1 -0.001063712 -0.000041346 0.002499521 10 1 0.001493311 0.002956584 -0.000438076 11 6 0.044779391 -0.019148122 0.020090745 12 6 -0.035378245 -0.001295231 0.021985846 13 1 -0.000663673 -0.027788228 0.018185265 14 1 -0.006814614 0.022981821 -0.010588781 15 1 0.004453091 0.004763310 -0.022268780 16 1 0.001934357 -0.000539946 -0.001925276 ------------------------------------------------------------------- Cartesian Forces: Max 0.044779391 RMS 0.013311734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032626436 RMS 0.009802106 Search for a saddle point. Step number 5 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.40285 0.00664 0.01154 0.02047 0.02146 Eigenvalues --- 0.02325 0.02715 0.03543 0.03924 0.04290 Eigenvalues --- 0.04686 0.05295 0.05665 0.07611 0.08282 Eigenvalues --- 0.10053 0.10928 0.11408 0.11955 0.12417 Eigenvalues --- 0.12602 0.13986 0.14973 0.16440 0.18281 Eigenvalues --- 0.27734 0.31418 0.32130 0.32473 0.33859 Eigenvalues --- 0.35298 0.35642 0.35981 0.36985 0.37475 Eigenvalues --- 0.38823 0.45011 0.49629 0.75602 0.82451 Eigenvalues --- 0.93522 1.51167 Eigenvectors required to have negative eigenvalues: A20 R11 D18 D13 R5 1 -0.44933 0.32772 -0.29373 0.26813 -0.24274 D16 R7 A7 D15 A8 1 -0.23945 0.21721 -0.17890 0.17861 -0.17422 RFO step: Lambda0=2.216479881D-03 Lambda=-4.06260322D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.15011344 RMS(Int)= 0.01048200 Iteration 2 RMS(Cart)= 0.01291252 RMS(Int)= 0.00097075 Iteration 3 RMS(Cart)= 0.00012491 RMS(Int)= 0.00096796 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00096796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58408 -0.00468 0.00000 0.00902 0.00902 2.59310 R2 2.07388 0.00043 0.00000 0.00091 0.00091 2.07479 R3 2.09432 0.00839 0.00000 0.00044 0.00044 2.09476 R4 2.08588 0.00005 0.00000 -0.00194 -0.00194 2.08394 R5 2.65265 0.01078 0.00000 -0.00358 -0.00358 2.64908 R6 2.91995 0.03263 0.00000 0.23991 0.23991 3.15986 R7 2.60114 -0.01247 0.00000 0.01056 0.01056 2.61169 R8 2.08186 -0.00001 0.00000 -0.00183 -0.00183 2.08003 R9 2.07553 -0.00094 0.00000 -0.00122 -0.00122 2.07430 R10 2.08468 -0.00307 0.00000 -0.00034 -0.00034 2.08434 R11 2.64732 -0.02822 0.00000 -0.03144 -0.03144 2.61588 R12 2.05817 0.01196 0.00000 -0.00185 -0.00185 2.05632 R13 2.06866 -0.00103 0.00000 -0.00357 -0.00357 2.06510 R14 2.08225 -0.00357 0.00000 -0.00378 -0.00378 2.07847 R15 2.08409 -0.00094 0.00000 -0.00475 -0.00475 2.07934 A1 2.09390 0.00139 0.00000 0.00467 0.00433 2.09822 A2 2.17918 0.00020 0.00000 0.00221 0.00189 2.18107 A3 2.00088 -0.00186 0.00000 -0.01292 -0.01323 1.98765 A4 2.07541 0.00082 0.00000 0.00772 0.00735 2.08276 A5 2.15290 -0.00053 0.00000 -0.02061 -0.02097 2.13193 A6 2.04785 -0.00069 0.00000 0.00748 0.00711 2.05496 A7 1.79324 0.02483 0.00000 -0.01302 -0.01302 1.78021 A8 2.12455 0.00250 0.00000 -0.01774 -0.01819 2.10636 A9 2.05414 -0.00038 0.00000 0.01336 0.01288 2.06702 A10 2.09803 -0.00255 0.00000 -0.00142 -0.00185 2.09618 A11 2.10703 0.00019 0.00000 -0.00395 -0.00463 2.10239 A12 2.14132 -0.00016 0.00000 -0.00803 -0.00871 2.13261 A13 2.00382 0.00021 0.00000 -0.00398 -0.00470 1.99912 A14 2.03607 -0.00225 0.00000 0.03343 0.03001 2.06608 A15 2.10323 0.00882 0.00000 0.03269 0.02936 2.13259 A16 2.00671 0.00287 0.00000 0.00731 0.00355 2.01026 A17 2.08152 0.01024 0.00000 0.01192 0.01025 2.09177 A18 2.04151 0.00435 0.00000 0.02537 0.02369 2.06520 A19 1.97394 -0.00049 0.00000 0.02523 0.02329 1.99723 A20 1.88462 -0.00797 0.00000 -0.15673 -0.15673 1.72790 D1 0.01654 -0.00409 0.00000 -0.00724 -0.00720 0.00934 D2 3.02748 -0.00782 0.00000 -0.05669 -0.05663 2.97085 D3 3.00452 -0.00652 0.00000 -0.05833 -0.05839 2.94613 D4 -0.26773 -0.01024 0.00000 -0.10777 -0.10782 -0.37555 D5 1.79476 -0.00912 0.00000 0.03671 0.03655 1.83131 D6 -1.49319 -0.01118 0.00000 -0.01066 -0.01050 -1.50368 D7 -0.01573 -0.00297 0.00000 0.02114 0.02103 0.00530 D8 -3.03558 0.00131 0.00000 0.07561 0.07569 -2.95989 D9 2.99713 -0.00653 0.00000 -0.02751 -0.02759 2.96954 D10 -0.02273 -0.00226 0.00000 0.02696 0.02707 0.00435 D11 -0.57018 -0.01321 0.00000 -0.05582 -0.05582 -0.62601 D12 -3.06489 0.00436 0.00000 0.07084 0.07082 -2.99407 D13 0.35555 0.00328 0.00000 0.14173 0.14150 0.49705 D14 -0.04804 0.00014 0.00000 0.01600 0.01622 -0.03182 D15 -2.91079 -0.00094 0.00000 0.08688 0.08691 -2.82389 D16 -0.81369 0.01117 0.00000 0.07257 0.07225 -0.74144 D17 2.98838 -0.01058 0.00000 -0.03435 -0.03552 2.95286 D18 1.76211 0.02968 0.00000 0.21276 0.21393 1.97604 D19 -0.71900 0.00793 0.00000 0.10583 0.10615 -0.61284 D20 -1.55003 0.01119 0.00000 -0.00245 -0.00270 -1.55273 D21 2.12619 -0.00835 0.00000 -0.14255 -0.14230 1.98389 Item Value Threshold Converged? Maximum Force 0.032626 0.000450 NO RMS Force 0.009802 0.000300 NO Maximum Displacement 0.574728 0.001800 NO RMS Displacement 0.151416 0.001200 NO Predicted change in Energy=-2.074039D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.213215 -1.346241 -0.004002 2 6 0 -0.440497 -0.212393 -0.019904 3 1 0 -2.301849 -1.271407 0.117357 4 1 0 -0.861792 -2.358538 -0.287782 5 1 0 -0.923105 0.771988 0.099232 6 6 0 0.959534 -0.263021 0.029898 7 6 0 1.619695 -1.475645 0.091474 8 1 0 1.512539 0.675302 0.188912 9 1 0 2.702311 -1.511406 0.269109 10 1 0 1.195384 -2.398196 -0.339153 11 6 0 -0.358348 -2.250536 1.782079 12 6 0 1.003596 -2.012409 1.849866 13 1 0 -0.706122 -3.102655 1.201535 14 1 0 -1.049795 -1.899078 2.551882 15 1 0 1.699684 -2.851946 1.992581 16 1 0 1.346207 -1.059059 2.279389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372209 0.000000 3 H 1.097931 2.145922 0.000000 4 H 1.108501 2.203448 1.849258 0.000000 5 H 2.140494 1.102774 2.465102 3.154953 0.000000 6 C 2.428035 1.401831 3.414837 2.794520 2.149507 7 C 2.837471 2.419215 3.926944 2.661036 3.393780 8 H 3.399056 2.155448 4.283030 3.881864 2.439211 9 H 3.928513 3.412946 5.012209 3.705481 4.287934 10 H 2.649582 2.748774 3.702525 2.058200 3.838000 11 C 2.176839 2.721748 2.739925 2.132943 3.505221 12 C 2.965613 2.970101 3.804818 2.858150 3.811792 13 H 2.189852 3.148981 2.659935 1.672127 4.034230 14 H 2.620090 3.135319 2.808651 2.882731 3.628516 15 H 3.839071 3.949393 4.693275 3.464776 4.857642 16 H 3.441945 3.032475 4.245914 3.626882 3.640823 6 7 8 9 10 6 C 0.000000 7 C 1.382049 0.000000 8 H 1.100704 2.155817 0.000000 9 H 2.157071 1.097675 2.490719 0.000000 10 H 2.179631 1.102986 3.134617 1.851271 0.000000 11 C 2.959250 2.715005 3.820853 3.493282 2.633536 12 C 2.524793 1.938978 3.200246 2.373906 2.231013 13 H 3.494376 3.047757 4.496756 3.875423 2.546705 14 H 3.615865 3.655007 4.333198 4.409040 3.694324 15 H 3.332038 2.348363 3.966071 2.402637 2.428413 16 H 2.417313 2.243950 2.721354 2.466752 2.944961 11 12 13 14 15 11 C 0.000000 12 C 1.384265 0.000000 13 H 1.088157 2.128875 0.000000 14 H 1.092803 2.173036 1.841235 0.000000 15 H 2.154414 1.099877 2.544899 2.963175 0.000000 16 H 2.138326 1.100339 3.090325 2.553567 1.849769 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278051 -0.896366 0.427922 2 6 0 1.418034 0.257874 -0.300837 3 1 0 1.931605 -1.756487 0.231679 4 1 0 0.668793 -0.996452 1.348553 5 1 0 2.186622 0.308656 -1.090017 6 6 0 0.486735 1.303160 -0.228780 7 6 0 -0.618036 1.207869 0.596119 8 1 0 0.560065 2.121774 -0.960930 9 1 0 -1.414418 1.961814 0.548874 10 1 0 -0.610927 0.606328 1.520607 11 6 0 -0.749080 -1.385500 -0.196672 12 6 0 -1.510147 -0.237949 -0.338430 13 1 0 -0.667563 -1.833199 0.791764 14 1 0 -0.557955 -2.064112 -1.031642 15 1 0 -2.480725 -0.158141 0.172782 16 1 0 -1.448831 0.315286 -1.287597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5046836 3.9883872 2.5404802 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4273239949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.953405 -0.023350 0.024089 -0.299821 Ang= -35.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.136177905397 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001533674 -0.013401675 0.015407141 2 6 0.019193630 0.010690862 -0.000637624 3 1 0.000127359 0.000053415 0.001232923 4 1 -0.003928602 0.012253064 -0.023522480 5 1 -0.000367282 0.000202707 -0.002250174 6 6 -0.020676005 0.018309897 -0.011129936 7 6 0.001122248 -0.024804416 0.022297450 8 1 0.000602147 -0.000064462 -0.002091138 9 1 0.004355201 0.002228139 -0.005773577 10 1 0.002689189 0.001941586 -0.011362441 11 6 -0.018108826 -0.004428388 -0.000459213 12 6 0.018165739 0.014497766 -0.005135249 13 1 -0.000310343 -0.024897633 0.016100810 14 1 -0.002547232 0.010513049 -0.004882717 15 1 0.001470005 -0.002247529 -0.005615123 16 1 -0.000253555 -0.000846381 0.017821349 ------------------------------------------------------------------- Cartesian Forces: Max 0.024897633 RMS 0.011293458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034290067 RMS 0.010073942 Search for a saddle point. Step number 6 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.40794 -0.03333 0.01092 0.02020 0.02103 Eigenvalues --- 0.02279 0.02721 0.03568 0.03901 0.04207 Eigenvalues --- 0.04639 0.05204 0.06618 0.08231 0.09592 Eigenvalues --- 0.10892 0.11024 0.11371 0.12131 0.12410 Eigenvalues --- 0.12567 0.14802 0.15589 0.16399 0.18738 Eigenvalues --- 0.27740 0.31429 0.32236 0.32690 0.33969 Eigenvalues --- 0.35299 0.35678 0.36011 0.36998 0.37481 Eigenvalues --- 0.39332 0.45280 0.51912 0.76134 0.82601 Eigenvalues --- 0.95381 1.53825 Eigenvectors required to have negative eigenvalues: A20 R11 D13 D18 R5 1 0.46721 -0.32730 -0.28704 0.26044 0.24407 D16 R7 D15 A7 D4 1 0.22156 -0.22002 -0.19176 0.18249 0.17822 RFO step: Lambda0=7.740924247D-05 Lambda=-5.94160435D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.16126377 RMS(Int)= 0.01046985 Iteration 2 RMS(Cart)= 0.02982842 RMS(Int)= 0.00063797 Iteration 3 RMS(Cart)= 0.00017650 RMS(Int)= 0.00063360 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00063360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59310 0.01105 0.00000 0.01268 0.01268 2.60578 R2 2.07479 0.00001 0.00000 -0.00199 -0.00199 2.07280 R3 2.09476 -0.00471 0.00000 -0.02874 -0.02874 2.06602 R4 2.08394 0.00010 0.00000 0.00101 0.00101 2.08495 R5 2.64908 -0.01209 0.00000 -0.01411 -0.01411 2.63497 R6 3.15986 0.01903 0.00000 0.25534 0.25534 3.41521 R7 2.61169 0.02224 0.00000 0.01014 0.01014 2.62183 R8 2.08003 -0.00005 0.00000 0.00206 0.00206 2.08209 R9 2.07430 0.00329 0.00000 0.00547 0.00547 2.07977 R10 2.08434 0.00178 0.00000 -0.00549 -0.00549 2.07886 R11 2.61588 0.02138 0.00000 0.02139 0.02139 2.63727 R12 2.05632 0.01421 0.00000 0.02488 0.02488 2.08120 R13 2.06510 0.00155 0.00000 0.00935 0.00935 2.07445 R14 2.07847 0.00192 0.00000 0.00073 0.00073 2.07919 R15 2.07934 0.00614 0.00000 0.01592 0.01592 2.09526 A1 2.09822 0.00459 0.00000 -0.00484 -0.00659 2.09164 A2 2.18107 -0.01360 0.00000 -0.04128 -0.04310 2.13797 A3 1.98765 0.00805 0.00000 0.02793 0.02596 2.01360 A4 2.08276 0.00171 0.00000 -0.01033 -0.01033 2.07243 A5 2.13193 -0.00457 0.00000 0.01165 0.01165 2.14357 A6 2.05496 0.00345 0.00000 -0.00099 -0.00099 2.05397 A7 1.78021 -0.00756 0.00000 -0.01983 -0.01983 1.76038 A8 2.10636 -0.00007 0.00000 0.02117 0.02102 2.12738 A9 2.06702 0.00021 0.00000 -0.00782 -0.00798 2.05904 A10 2.09618 0.00012 0.00000 -0.01861 -0.01876 2.07743 A11 2.10239 -0.00298 0.00000 -0.01619 -0.01798 2.08441 A12 2.13261 -0.00326 0.00000 -0.03018 -0.03197 2.10065 A13 1.99912 0.00143 0.00000 0.01529 0.01332 2.01244 A14 2.06608 0.01706 0.00000 0.03120 0.03120 2.09728 A15 2.13259 -0.00898 0.00000 -0.04099 -0.04105 2.09154 A16 2.01026 -0.00790 0.00000 0.01445 0.01451 2.02476 A17 2.09177 -0.00008 0.00000 0.01045 0.01045 2.10222 A18 2.06520 -0.00543 0.00000 -0.01074 -0.01074 2.05446 A19 1.99723 0.00038 0.00000 0.00002 0.00003 1.99726 A20 1.72790 0.01162 0.00000 -0.10440 -0.10440 1.62349 D1 0.00934 0.00454 0.00000 -0.01452 -0.01496 -0.00562 D2 2.97085 0.00877 0.00000 -0.01252 -0.01297 2.95788 D3 2.94613 -0.00043 0.00000 -0.12461 -0.12415 2.82198 D4 -0.37555 0.00381 0.00000 -0.12261 -0.12217 -0.49771 D5 1.83131 0.02020 0.00000 0.13962 0.14005 1.97136 D6 -1.50368 0.01535 0.00000 0.03285 0.03242 -1.47127 D7 0.00530 0.00082 0.00000 -0.04135 -0.04140 -0.03610 D8 -2.95989 -0.00087 0.00000 -0.00563 -0.00559 -2.96549 D9 2.96954 0.00484 0.00000 -0.04033 -0.04037 2.92917 D10 0.00435 0.00315 0.00000 -0.00461 -0.00456 -0.00022 D11 -0.62601 0.03429 0.00000 0.14246 0.14246 -0.48354 D12 -2.99407 -0.00686 0.00000 0.00190 0.00220 -2.99187 D13 0.49705 0.00947 0.00000 0.10608 0.10567 0.60272 D14 -0.03182 -0.00513 0.00000 -0.03324 -0.03282 -0.06464 D15 -2.82389 0.01120 0.00000 0.07094 0.07064 -2.75324 D16 -0.74144 0.00581 0.00000 0.18108 0.18120 -0.56024 D17 2.95286 0.01577 0.00000 0.18172 0.18185 3.13471 D18 1.97604 0.00469 0.00000 0.19784 0.19772 2.17376 D19 -0.61284 0.01464 0.00000 0.19849 0.19837 -0.41448 D20 -1.55273 -0.00641 0.00000 -0.11343 -0.11318 -1.66591 D21 1.98389 -0.00456 0.00000 -0.11533 -0.11558 1.86831 Item Value Threshold Converged? Maximum Force 0.034290 0.000450 NO RMS Force 0.010074 0.000300 NO Maximum Displacement 0.605057 0.001800 NO RMS Displacement 0.176314 0.001200 NO Predicted change in Energy=-3.031302D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182323 -1.324972 0.082200 2 6 0 -0.389766 -0.201888 -0.027120 3 1 0 -2.250298 -1.219386 0.308960 4 1 0 -0.882445 -2.296808 -0.318916 5 1 0 -0.852820 0.789829 0.112062 6 6 0 1.001367 -0.262838 -0.099851 7 6 0 1.687239 -1.466490 -0.024246 8 1 0 1.565135 0.679988 -0.015029 9 1 0 2.784783 -1.459277 0.056977 10 1 0 1.253573 -2.381485 -0.454248 11 6 0 -0.418169 -2.345935 1.795504 12 6 0 0.915122 -1.991207 2.005631 13 1 0 -0.665973 -3.242499 1.205865 14 1 0 -1.191961 -1.999263 2.492729 15 1 0 1.692728 -2.765812 2.082384 16 1 0 1.118034 -1.077196 2.599572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378919 0.000000 3 H 1.096877 2.147053 0.000000 4 H 1.093291 2.171766 1.850970 0.000000 5 H 2.140525 1.103309 2.455333 3.116720 0.000000 6 C 2.435113 1.394366 3.414007 2.780966 2.142667 7 C 2.875021 2.431703 3.959329 2.716530 3.400214 8 H 3.402624 2.144642 4.274357 3.865787 2.423783 9 H 3.969459 3.415533 5.047087 3.780385 4.277109 10 H 2.708797 2.762905 3.769625 2.141975 3.849003 11 C 2.135815 2.814197 2.614502 2.165349 3.585514 12 C 2.922795 3.006072 3.673457 2.954345 3.800708 13 H 2.281699 3.292698 2.721674 1.807249 4.182223 14 H 2.503080 3.197454 2.548947 2.844236 3.682611 15 H 3.787173 3.919247 4.591723 3.552143 4.796307 16 H 3.419093 3.152639 4.075878 3.742585 3.682085 6 7 8 9 10 6 C 0.000000 7 C 1.387413 0.000000 8 H 1.101794 2.149968 0.000000 9 H 2.153284 1.100569 2.463571 0.000000 10 H 2.162838 1.100084 3.108472 1.859146 0.000000 11 C 3.153847 2.918503 4.045706 3.750673 2.803100 12 C 2.725390 2.234254 3.411871 2.752423 2.513537 13 H 3.655584 3.194524 4.674861 4.050622 2.679921 14 H 3.814097 3.861192 4.590078 4.694568 3.848558 15 H 3.391903 2.475107 4.035958 2.646109 2.602896 16 H 2.821999 2.712925 3.181781 3.064119 3.323455 11 12 13 14 15 11 C 0.000000 12 C 1.395583 0.000000 13 H 1.101321 2.169151 0.000000 14 H 1.097751 2.162667 1.865025 0.000000 15 H 2.171287 1.100262 2.561052 3.012875 0.000000 16 H 2.148521 1.108763 3.132673 2.489518 1.857197 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074286 -1.505232 0.404858 2 6 0 1.086324 -0.925794 -0.330974 3 1 0 -0.256369 -2.524450 0.170334 4 1 0 -0.228968 -1.128306 1.385291 5 1 0 1.550489 -1.507933 -1.145195 6 6 0 1.411719 0.426643 -0.234601 7 6 0 0.704173 1.294151 0.584987 8 1 0 2.113915 0.843259 -0.974400 9 1 0 0.900463 2.375429 0.525324 10 1 0 0.293317 0.943011 1.543153 11 6 0 -1.646221 -0.319813 -0.038251 12 6 0 -1.253555 0.958348 -0.437963 13 1 0 -1.890124 -0.519109 1.017070 14 1 0 -2.079447 -1.012376 -0.771551 15 1 0 -1.652515 1.848736 0.070580 16 1 0 -1.011116 1.111918 -1.508942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3441291 3.7033800 2.4014736 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.4678162003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.900304 0.026037 -0.013758 0.434265 Ang= 51.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.127130102077 A.U. after 15 cycles NFock= 14 Conv=0.19D-08 -V/T= 1.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001591258 0.013544236 -0.002829092 2 6 -0.015087854 -0.003739145 0.001837250 3 1 -0.000959397 -0.000322583 0.000157558 4 1 -0.001183706 0.000617189 -0.015220313 5 1 -0.000088065 0.000291488 -0.000874901 6 6 0.016936726 -0.014816657 0.006406279 7 6 -0.007521929 0.016669504 -0.003589100 8 1 0.000326666 0.000595678 -0.000776618 9 1 -0.002503224 -0.001567349 0.003644157 10 1 -0.000122791 -0.001582479 0.006673166 11 6 0.027458387 0.000310350 0.011046519 12 6 -0.022334531 -0.008283759 0.006283575 13 1 0.003095449 -0.009483696 0.013770588 14 1 -0.002468878 0.007805080 -0.007908386 15 1 0.001591236 0.003795214 -0.012118051 16 1 0.001270652 -0.003833071 -0.006502632 ------------------------------------------------------------------- Cartesian Forces: Max 0.027458387 RMS 0.008854507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043814466 RMS 0.012212507 Search for a saddle point. Step number 7 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.40745 -0.00729 0.01098 0.02023 0.02220 Eigenvalues --- 0.02606 0.02795 0.03599 0.03919 0.04337 Eigenvalues --- 0.04665 0.05198 0.06656 0.08545 0.09583 Eigenvalues --- 0.10819 0.11129 0.11384 0.12192 0.12509 Eigenvalues --- 0.12579 0.14858 0.15600 0.16504 0.20463 Eigenvalues --- 0.27808 0.31440 0.32241 0.32839 0.34097 Eigenvalues --- 0.35300 0.35683 0.36016 0.37030 0.37481 Eigenvalues --- 0.39643 0.45439 0.54404 0.77126 0.82808 Eigenvalues --- 0.98535 1.59486 Eigenvectors required to have negative eigenvalues: A20 R11 D13 D18 R5 1 0.46720 -0.32791 -0.28478 0.26080 0.24429 D16 R7 D15 A7 D4 1 0.22165 -0.22023 -0.19047 0.18252 0.17763 RFO step: Lambda0=1.694015535D-05 Lambda=-3.18353587D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.510 Iteration 1 RMS(Cart)= 0.16299711 RMS(Int)= 0.00997313 Iteration 2 RMS(Cart)= 0.02164752 RMS(Int)= 0.00021544 Iteration 3 RMS(Cart)= 0.00023676 RMS(Int)= 0.00019742 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00019742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60578 -0.00907 0.00000 0.00794 0.00794 2.61372 R2 2.07280 0.00094 0.00000 0.00254 0.00254 2.07534 R3 2.06602 0.01401 0.00000 0.00712 0.00712 2.07314 R4 2.08495 0.00019 0.00000 -0.00290 -0.00290 2.08205 R5 2.63497 0.00649 0.00000 -0.00383 -0.00383 2.63114 R6 3.41521 0.00996 0.00000 0.24496 0.24496 3.66016 R7 2.62183 -0.01638 0.00000 0.00542 0.00542 2.62725 R8 2.08209 0.00062 0.00000 -0.00050 -0.00050 2.08159 R9 2.07977 -0.00224 0.00000 0.00071 0.00071 2.08048 R10 2.07886 -0.00124 0.00000 0.00075 0.00075 2.07961 R11 2.63727 -0.02258 0.00000 -0.01663 -0.01663 2.62064 R12 2.08120 -0.00385 0.00000 -0.00011 -0.00011 2.08109 R13 2.07445 -0.00082 0.00000 0.00072 0.00072 2.07517 R14 2.07919 -0.00239 0.00000 0.00407 0.00407 2.08327 R15 2.09526 -0.00641 0.00000 -0.01064 -0.01064 2.08462 A1 2.09164 0.00054 0.00000 0.01421 0.01371 2.10535 A2 2.13797 0.00889 0.00000 -0.00628 -0.00669 2.13127 A3 2.01360 -0.00931 0.00000 -0.02250 -0.02287 1.99073 A4 2.07243 0.00629 0.00000 0.02209 0.02208 2.09451 A5 2.14357 -0.00922 0.00000 -0.03481 -0.03482 2.10875 A6 2.05397 0.00193 0.00000 0.01156 0.01156 2.06553 A7 1.76038 0.01194 0.00000 -0.09288 -0.09288 1.66750 A8 2.12738 -0.00744 0.00000 -0.02150 -0.02154 2.10584 A9 2.05904 0.00411 0.00000 0.01782 0.01777 2.07681 A10 2.07743 0.00216 0.00000 0.00096 0.00093 2.07836 A11 2.08441 0.00181 0.00000 -0.00756 -0.00768 2.07674 A12 2.10065 0.00397 0.00000 0.01575 0.01564 2.11629 A13 2.01244 -0.00174 0.00000 -0.02100 -0.02112 1.99132 A14 2.09728 -0.01963 0.00000 -0.00486 -0.00541 2.09187 A15 2.09154 0.01376 0.00000 0.02445 0.02394 2.11548 A16 2.02476 0.00894 0.00000 0.00197 0.00135 2.02612 A17 2.10222 0.00380 0.00000 -0.01436 -0.01440 2.08782 A18 2.05446 0.00458 0.00000 0.02176 0.02172 2.07618 A19 1.99726 -0.00083 0.00000 0.00210 0.00205 1.99931 A20 1.62349 -0.02494 0.00000 -0.11647 -0.11647 1.50702 D1 -0.00562 -0.01032 0.00000 -0.02225 -0.02210 -0.02772 D2 2.95788 -0.01672 0.00000 -0.02859 -0.02848 2.92939 D3 2.82198 -0.01154 0.00000 -0.08176 -0.08187 2.74010 D4 -0.49771 -0.01794 0.00000 -0.08811 -0.08826 -0.58597 D5 1.97136 -0.02723 0.00000 0.07957 0.07916 2.05052 D6 -1.47127 -0.02693 0.00000 0.02851 0.02892 -1.44234 D7 -0.03610 -0.00765 0.00000 -0.01895 -0.01902 -0.05512 D8 -2.96549 -0.00159 0.00000 -0.00450 -0.00448 -2.96997 D9 2.92917 -0.01355 0.00000 -0.02416 -0.02418 2.90499 D10 -0.00022 -0.00749 0.00000 -0.00971 -0.00965 -0.00986 D11 -0.48354 -0.04381 0.00000 -0.14862 -0.14862 -0.63217 D12 -2.99187 0.00670 0.00000 0.02494 0.02492 -2.96695 D13 0.60272 -0.00292 0.00000 0.06228 0.06221 0.66493 D14 -0.06464 0.00079 0.00000 0.01228 0.01235 -0.05229 D15 -2.75324 -0.00883 0.00000 0.04962 0.04964 -2.70360 D16 -0.56024 0.00595 0.00000 0.15327 0.15311 -0.40713 D17 3.13471 -0.00860 0.00000 0.13369 0.13351 -3.01497 D18 2.17376 0.01661 0.00000 0.21397 0.21415 2.38791 D19 -0.41448 0.00206 0.00000 0.19439 0.19455 -0.21992 D20 -1.66591 0.01351 0.00000 0.01833 0.01814 -1.64776 D21 1.86831 0.00182 0.00000 -0.04529 -0.04510 1.82321 Item Value Threshold Converged? Maximum Force 0.043814 0.000450 NO RMS Force 0.012213 0.000300 NO Maximum Displacement 0.476711 0.001800 NO RMS Displacement 0.165011 0.001200 NO Predicted change in Energy=-1.665369D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183268 -1.354031 0.080198 2 6 0 -0.434416 -0.195811 -0.023584 3 1 0 -2.261773 -1.306781 0.281905 4 1 0 -0.850975 -2.304363 -0.355683 5 1 0 -0.923658 0.786910 0.070282 6 6 0 0.957088 -0.243878 -0.027195 7 6 0 1.625091 -1.451765 0.139103 8 1 0 1.524029 0.697063 0.053877 9 1 0 2.714386 -1.441519 0.298500 10 1 0 1.245861 -2.380870 -0.312569 11 6 0 -0.379494 -2.298550 1.758567 12 6 0 0.980139 -2.044435 1.858499 13 1 0 -0.729181 -3.250756 1.329841 14 1 0 -1.107723 -1.746999 2.367970 15 1 0 1.691367 -2.886336 1.884615 16 1 0 1.316755 -1.143118 2.398148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383121 0.000000 3 H 1.098222 2.160281 0.000000 4 H 1.097061 2.174810 1.841750 0.000000 5 H 2.156646 1.101776 2.493768 3.121329 0.000000 6 C 2.413524 1.392338 3.403876 2.760904 2.146912 7 C 2.810677 2.417738 3.892188 2.665078 3.393011 8 H 3.396636 2.153772 4.289486 3.849278 2.449391 9 H 3.904743 3.401541 4.978011 3.726157 4.272393 10 H 2.666333 2.771520 3.716257 2.098674 3.858525 11 C 2.086886 2.756917 2.589809 2.166190 3.559000 12 C 2.884327 2.993429 3.679644 2.884986 3.852100 13 H 2.316326 3.354300 2.688130 1.936874 4.234035 14 H 2.322505 2.929002 2.424312 2.791927 3.425484 15 H 3.723897 3.924169 4.548735 3.438187 4.860339 16 H 3.415771 3.135088 4.160665 3.692035 3.763431 6 7 8 9 10 6 C 0.000000 7 C 1.390279 0.000000 8 H 1.101528 2.152890 0.000000 9 H 2.151399 1.100943 2.459740 0.000000 10 H 2.175216 1.100482 3.112126 1.847255 0.000000 11 C 3.032668 2.712577 3.937393 3.526810 2.634039 12 C 2.607371 1.929649 3.326904 2.409298 2.212992 13 H 3.704911 3.193247 4.721262 4.024320 2.712011 14 H 3.501376 3.538826 4.272538 4.357125 3.623043 15 H 3.343168 2.260354 4.027450 2.376936 2.298171 16 H 2.611567 2.300786 2.987446 2.539869 2.980778 11 12 13 14 15 11 C 0.000000 12 C 1.386782 0.000000 13 H 1.101264 2.157884 0.000000 14 H 1.098134 2.169608 1.866090 0.000000 15 H 2.156350 1.102418 2.509906 3.060495 0.000000 16 H 2.149732 1.103133 3.125583 2.498735 1.855494 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.867215 -1.231629 0.405281 2 6 0 1.453847 -0.174794 -0.267018 3 1 0 1.158246 -2.266949 0.182784 4 1 0 0.377946 -1.103946 1.378860 5 1 0 2.239593 -0.365883 -1.015348 6 6 0 0.923548 1.109555 -0.178486 7 6 0 -0.245734 1.346026 0.535472 8 1 0 1.309583 1.893940 -0.848622 9 1 0 -0.731642 2.330454 0.452599 10 1 0 -0.454884 0.819796 1.479081 11 6 0 -1.135214 -1.117219 -0.171157 12 6 0 -1.514096 0.202874 -0.363421 13 1 0 -1.385349 -1.627540 0.772128 14 1 0 -0.886153 -1.767177 -1.020523 15 1 0 -2.360080 0.616041 0.210104 16 1 0 -1.364662 0.662384 -1.355097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361481 4.0099249 2.5131372 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3676672325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.956445 -0.016781 0.027408 -0.290137 Ang= -33.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114698372213 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000575584 -0.020184383 0.016335152 2 6 0.021611084 0.012362526 0.000062471 3 1 -0.000197233 0.001440929 0.000085877 4 1 -0.001854770 0.001760150 -0.017330376 5 1 -0.000953608 -0.000237386 -0.002201311 6 6 -0.021381002 0.017456112 -0.000222039 7 6 0.001017315 -0.023941472 0.023592481 8 1 -0.000204165 0.000214872 -0.002690209 9 1 0.001929158 0.001131577 -0.002922000 10 1 0.001605597 -0.000181926 -0.012103804 11 6 -0.033111396 0.009147652 -0.015155855 12 6 0.031041968 0.015809407 -0.017544723 13 1 0.001857636 -0.006791366 0.011879258 14 1 0.001261808 -0.002081625 0.005207767 15 1 -0.000661565 -0.003306766 0.004326126 16 1 -0.001385243 -0.002598302 0.008681182 ------------------------------------------------------------------- Cartesian Forces: Max 0.033111396 RMS 0.012025105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043071145 RMS 0.011661814 Search for a saddle point. Step number 8 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.42369 -0.00434 0.01203 0.02215 0.02255 Eigenvalues --- 0.02781 0.03411 0.03608 0.04203 0.04345 Eigenvalues --- 0.04625 0.05202 0.06845 0.08806 0.09567 Eigenvalues --- 0.10752 0.11109 0.11355 0.12207 0.12492 Eigenvalues --- 0.12597 0.14857 0.16460 0.16777 0.20312 Eigenvalues --- 0.28084 0.31441 0.32236 0.32846 0.34099 Eigenvalues --- 0.35301 0.35705 0.36031 0.37036 0.37483 Eigenvalues --- 0.39704 0.45551 0.55293 0.77673 0.83070 Eigenvalues --- 1.01644 1.59994 Eigenvectors required to have negative eigenvalues: A20 R11 D13 R5 A7 1 0.50846 -0.31771 -0.30438 0.24063 0.23489 R7 D4 D15 A5 A8 1 -0.21986 0.21318 -0.21147 0.18492 0.17954 RFO step: Lambda0=1.055966517D-02 Lambda=-1.87381503D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.882 Iteration 1 RMS(Cart)= 0.18109897 RMS(Int)= 0.03482596 Iteration 2 RMS(Cart)= 0.06007942 RMS(Int)= 0.00329780 Iteration 3 RMS(Cart)= 0.00374584 RMS(Int)= 0.00061707 Iteration 4 RMS(Cart)= 0.00001252 RMS(Int)= 0.00061699 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61372 0.00740 0.00000 -0.01025 -0.01025 2.60347 R2 2.07534 0.00027 0.00000 0.00876 0.00876 2.08410 R3 2.07314 -0.00328 0.00000 -0.02395 -0.02395 2.04920 R4 2.08205 0.00002 0.00000 -0.00117 -0.00117 2.08089 R5 2.63114 -0.01685 0.00000 0.01979 0.01979 2.65093 R6 3.66016 -0.00730 0.00000 0.16606 0.16606 3.82622 R7 2.62725 0.02319 0.00000 -0.00747 -0.00747 2.61978 R8 2.08159 -0.00012 0.00000 0.00091 0.00091 2.08250 R9 2.08048 0.00150 0.00000 -0.00238 -0.00238 2.07810 R10 2.07961 0.00457 0.00000 0.00925 0.00925 2.08886 R11 2.62064 0.02992 0.00000 0.00055 0.00055 2.62118 R12 2.08109 0.00813 0.00000 0.06264 0.06264 2.14373 R13 2.07517 0.00101 0.00000 0.01175 0.01175 2.08692 R14 2.08327 0.00220 0.00000 -0.00021 -0.00021 2.08306 R15 2.08462 0.00170 0.00000 0.00204 0.00204 2.08666 A1 2.10535 0.00615 0.00000 -0.01098 -0.01138 2.09397 A2 2.13127 -0.00745 0.00000 0.08450 0.08402 2.21530 A3 1.99073 0.00258 0.00000 -0.05713 -0.05769 1.93304 A4 2.09451 0.00915 0.00000 -0.00499 -0.00542 2.08909 A5 2.10875 -0.02016 0.00000 0.00606 0.00564 2.11439 A6 2.06553 0.01005 0.00000 0.00740 0.00700 2.07252 A7 1.66750 -0.04307 0.00000 -0.12661 -0.12661 1.54090 A8 2.10584 -0.01000 0.00000 0.02464 0.02277 2.12861 A9 2.07681 0.00386 0.00000 -0.01658 -0.01852 2.05830 A10 2.07836 0.00592 0.00000 0.01409 0.01227 2.09063 A11 2.07674 -0.00142 0.00000 0.01009 0.00934 2.08608 A12 2.11629 -0.00576 0.00000 -0.07959 -0.08034 2.03595 A13 1.99132 0.00141 0.00000 0.04269 0.04182 2.03314 A14 2.09187 0.00256 0.00000 0.01251 0.01135 2.10322 A15 2.11548 -0.00175 0.00000 -0.02961 -0.03073 2.08475 A16 2.02612 -0.00159 0.00000 -0.00992 -0.01123 2.01489 A17 2.08782 -0.00378 0.00000 0.01868 0.01869 2.10651 A18 2.07618 -0.00375 0.00000 -0.01619 -0.01618 2.06000 A19 1.99931 0.00125 0.00000 -0.00057 -0.00055 1.99875 A20 1.50702 -0.03420 0.00000 0.11908 0.11908 1.62610 D1 -0.02772 -0.00511 0.00000 -0.00701 -0.00720 -0.03492 D2 2.92939 -0.01015 0.00000 0.04756 0.04720 2.97660 D3 2.74010 -0.00043 0.00000 0.03373 0.03408 2.77419 D4 -0.58597 -0.00546 0.00000 0.08830 0.08849 -0.49748 D5 2.05052 -0.02334 0.00000 -0.11028 -0.10982 1.94070 D6 -1.44234 -0.01805 0.00000 -0.06525 -0.06571 -1.50806 D7 -0.05512 0.00331 0.00000 0.08413 0.08357 0.02845 D8 -2.96997 0.00363 0.00000 -0.02919 -0.02884 -2.99881 D9 2.90499 -0.00166 0.00000 0.13653 0.13619 3.04118 D10 -0.00986 -0.00135 0.00000 0.02322 0.02377 0.01391 D11 -0.63217 0.00996 0.00000 -0.14188 -0.14188 -0.77405 D12 -2.96695 -0.00280 0.00000 -0.10630 -0.10663 -3.07358 D13 0.66493 0.01017 0.00000 -0.05632 -0.05704 0.60788 D14 -0.05229 -0.00339 0.00000 0.00319 0.00391 -0.04838 D15 -2.70360 0.00959 0.00000 0.05317 0.05351 -2.65010 D16 -0.40713 -0.00282 0.00000 0.34787 0.34756 -0.05958 D17 -3.01497 0.00968 0.00000 0.34416 0.34385 -2.67111 D18 2.38791 -0.00577 0.00000 0.25500 0.25530 2.64322 D19 -0.21992 0.00672 0.00000 0.25129 0.25160 0.03168 D20 -1.64776 0.00807 0.00000 0.11006 0.10987 -1.53789 D21 1.82321 0.01097 0.00000 0.20244 0.20262 2.02583 Item Value Threshold Converged? Maximum Force 0.043071 0.000450 NO RMS Force 0.011662 0.000300 NO Maximum Displacement 0.546272 0.001800 NO RMS Displacement 0.210024 0.001200 NO Predicted change in Energy=-9.318403D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.185575 -1.434948 -0.064478 2 6 0 -0.465076 -0.260887 -0.041834 3 1 0 -2.285331 -1.408149 0.013709 4 1 0 -0.849802 -2.398422 -0.431729 5 1 0 -0.994214 0.702747 0.021178 6 6 0 0.934128 -0.270077 0.058285 7 6 0 1.658721 -1.451029 0.105420 8 1 0 1.447118 0.693349 0.210216 9 1 0 2.748355 -1.412890 0.248767 10 1 0 1.269224 -2.295894 -0.491534 11 6 0 -0.369125 -2.130077 1.878541 12 6 0 1.014085 -2.037929 1.925483 13 1 0 -0.870684 -3.066136 1.479639 14 1 0 -0.977445 -1.525651 2.574388 15 1 0 1.645264 -2.891690 1.629199 16 1 0 1.464584 -1.377555 2.687222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377698 0.000000 3 H 1.102857 2.152353 0.000000 4 H 1.084389 2.206601 1.799944 0.000000 5 H 2.147952 1.101157 2.474454 3.137393 0.000000 6 C 2.421805 1.402812 3.414984 2.819996 2.160154 7 C 2.849412 2.438983 3.945351 2.734734 3.418174 8 H 3.396495 2.151879 4.287900 3.904739 2.448658 9 H 3.946444 3.426033 5.039174 3.792240 4.305176 10 H 2.636218 2.711324 3.698408 2.122347 3.791816 11 C 2.219260 2.681588 2.769589 2.374954 3.444622 12 C 3.026886 3.035808 3.864925 3.026628 3.894990 13 H 2.268089 3.216958 2.626613 2.024749 4.043124 14 H 2.648615 2.950723 2.877751 3.132853 3.388941 15 H 3.606146 3.763909 4.501142 3.273544 4.740522 16 H 3.820797 3.523958 4.605482 4.015770 4.181044 6 7 8 9 10 6 C 0.000000 7 C 1.386328 0.000000 8 H 1.102012 2.157340 0.000000 9 H 2.152609 1.099685 2.476075 0.000000 10 H 2.125682 1.105377 3.075658 1.874985 0.000000 11 C 2.910567 2.777988 3.748837 3.590154 2.885989 12 C 2.572571 2.018077 3.254157 2.491936 2.444097 13 H 3.618777 3.300748 4.595364 4.164819 3.009652 14 H 3.400199 3.612581 4.048676 4.393498 3.878231 15 H 3.137888 2.097042 3.860735 2.304182 2.234701 16 H 2.901586 2.590133 3.228700 2.755973 3.314514 11 12 13 14 15 11 C 0.000000 12 C 1.387071 0.000000 13 H 1.134412 2.192793 0.000000 14 H 1.104350 2.156316 1.892873 0.000000 15 H 2.167945 1.102306 2.526419 3.104520 0.000000 16 H 2.140734 1.104214 3.124586 2.449116 1.855980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.335958 -0.798296 0.490744 2 6 0 1.396385 0.290478 -0.351261 3 1 0 2.029976 -1.643614 0.349079 4 1 0 0.877562 -0.837854 1.472685 5 1 0 2.160938 0.326077 -1.142930 6 6 0 0.408150 1.285688 -0.322474 7 6 0 -0.652008 1.241532 0.569724 8 1 0 0.431369 2.059063 -1.107193 9 1 0 -1.438671 2.007996 0.514933 10 1 0 -0.440659 0.822590 1.570562 11 6 0 -0.667830 -1.417278 -0.235073 12 6 0 -1.566854 -0.361070 -0.247195 13 1 0 -0.541119 -2.054991 0.694528 14 1 0 -0.389927 -1.904647 -1.186298 15 1 0 -2.210759 -0.160205 0.624652 16 1 0 -2.001519 -0.060736 -1.216811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4057763 3.8513725 2.5094345 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3446378464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983024 0.014752 -0.036615 -0.179181 Ang= 21.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.125963534088 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008317466 0.013700202 0.008203661 2 6 0.005156269 -0.007776799 -0.003891009 3 1 0.001207948 0.002600585 0.003120816 4 1 0.009794797 -0.004545005 -0.006982071 5 1 0.000254065 -0.000060540 0.001517006 6 6 -0.000314969 0.009629170 -0.008082529 7 6 -0.004666666 0.017231286 -0.007586593 8 1 -0.000136667 -0.000519686 0.001810645 9 1 -0.000211660 -0.001405927 0.000266830 10 1 0.003127637 -0.004130993 0.006385693 11 6 -0.007387910 -0.024062002 0.000307074 12 6 -0.010113884 -0.012240507 0.001041894 13 1 0.010717201 0.014828370 0.013661135 14 1 0.000753082 0.000274007 -0.009498629 15 1 -0.001454855 -0.007726834 0.009444529 16 1 0.001593078 0.004204673 -0.009718452 ------------------------------------------------------------------- Cartesian Forces: Max 0.024062002 RMS 0.007885269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049406848 RMS 0.018266039 Search for a saddle point. Step number 9 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.43664 -0.02937 0.01198 0.02243 0.02413 Eigenvalues --- 0.02849 0.03532 0.03624 0.04302 0.04607 Eigenvalues --- 0.04987 0.05893 0.07178 0.09150 0.09591 Eigenvalues --- 0.10871 0.11158 0.11532 0.12328 0.12521 Eigenvalues --- 0.12631 0.14864 0.16443 0.17128 0.22088 Eigenvalues --- 0.28418 0.31447 0.32499 0.33062 0.34595 Eigenvalues --- 0.35302 0.35852 0.36231 0.37373 0.37583 Eigenvalues --- 0.40157 0.45626 0.58325 0.77975 0.83246 Eigenvalues --- 1.05733 1.60400 Eigenvectors required to have negative eigenvalues: A20 R11 D13 R5 A7 1 0.50001 -0.31457 -0.30568 0.23757 0.22374 R7 D4 D15 A5 A8 1 -0.22003 0.21943 -0.19942 0.19285 0.17737 RFO step: Lambda0=6.828505936D-04 Lambda=-5.30809466D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.24958373 RMS(Int)= 0.02250856 Iteration 2 RMS(Cart)= 0.06880424 RMS(Int)= 0.00102406 Iteration 3 RMS(Cart)= 0.00224392 RMS(Int)= 0.00026680 Iteration 4 RMS(Cart)= 0.00000295 RMS(Int)= 0.00026679 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60347 0.01257 0.00000 0.01214 0.01214 2.61562 R2 2.08410 -0.00092 0.00000 -0.00008 -0.00008 2.08402 R3 2.04920 0.02780 0.00000 0.02712 0.02712 2.07632 R4 2.08089 -0.00009 0.00000 0.00662 0.00662 2.08750 R5 2.65093 -0.00285 0.00000 -0.02815 -0.02815 2.62278 R6 3.82622 0.01316 0.00000 0.12493 0.12493 3.95115 R7 2.61978 -0.01091 0.00000 -0.00113 -0.00113 2.61865 R8 2.08250 -0.00027 0.00000 0.00073 0.00073 2.08323 R9 2.07810 -0.00022 0.00000 0.00157 0.00157 2.07967 R10 2.08886 -0.00139 0.00000 0.00029 0.00029 2.08915 R11 2.62118 -0.01097 0.00000 0.02696 0.02696 2.64814 R12 2.14373 -0.04294 0.00000 -0.05739 -0.05739 2.08634 R13 2.08692 -0.00625 0.00000 -0.01286 -0.01286 2.07406 R14 2.08306 0.00261 0.00000 0.00778 0.00778 2.09084 R15 2.08666 -0.00354 0.00000 -0.00343 -0.00343 2.08323 A1 2.09397 -0.02562 0.00000 -0.04197 -0.04202 2.05195 A2 2.21530 0.03508 0.00000 0.01098 0.01089 2.22619 A3 1.93304 -0.01156 0.00000 0.02432 0.02419 1.95723 A4 2.08909 -0.02390 0.00000 -0.03907 -0.03941 2.04968 A5 2.11439 0.04902 0.00000 0.06485 0.06452 2.17891 A6 2.07252 -0.02432 0.00000 -0.02059 -0.02091 2.05162 A7 1.54090 0.02938 0.00000 -0.05433 -0.05433 1.48656 A8 2.12861 0.01200 0.00000 0.00700 0.00649 2.13510 A9 2.05830 -0.00554 0.00000 -0.00263 -0.00314 2.05515 A10 2.09063 -0.00657 0.00000 0.00150 0.00099 2.09162 A11 2.08608 -0.00114 0.00000 -0.00432 -0.00436 2.08172 A12 2.03595 0.00996 0.00000 0.01469 0.01465 2.05060 A13 2.03314 -0.00468 0.00000 -0.00275 -0.00279 2.03035 A14 2.10322 -0.03003 0.00000 -0.09288 -0.09320 2.01002 A15 2.08475 0.01130 0.00000 0.04006 0.03969 2.12444 A16 2.01489 0.01787 0.00000 0.03478 0.03448 2.04936 A17 2.10651 -0.00755 0.00000 -0.04220 -0.04295 2.06356 A18 2.06000 0.00723 0.00000 0.00871 0.00796 2.06796 A19 1.99875 -0.00038 0.00000 0.00097 0.00007 1.99883 A20 1.62610 -0.01379 0.00000 -0.20354 -0.20354 1.42255 D1 -0.03492 0.00611 0.00000 0.02327 0.02328 -0.01164 D2 2.97660 0.01143 0.00000 0.06845 0.06819 3.04479 D3 2.77419 -0.00516 0.00000 0.00043 0.00068 2.77487 D4 -0.49748 0.00016 0.00000 0.04560 0.04559 -0.45189 D5 1.94070 0.04266 0.00000 0.14264 0.14287 2.08357 D6 -1.50806 0.02900 0.00000 0.11106 0.11083 -1.39722 D7 0.02845 -0.00560 0.00000 0.03122 0.03104 0.05950 D8 -2.99881 -0.00399 0.00000 -0.02805 -0.02816 -3.02698 D9 3.04118 -0.00037 0.00000 0.07455 0.07466 3.11584 D10 0.01391 0.00124 0.00000 0.01528 0.01546 0.02937 D11 -0.77405 -0.04941 0.00000 -0.18198 -0.18198 -0.95603 D12 -3.07358 0.00213 0.00000 -0.05504 -0.05507 -3.12865 D13 0.60788 -0.00452 0.00000 -0.06906 -0.06911 0.53877 D14 -0.04838 0.00059 0.00000 0.00504 0.00509 -0.04329 D15 -2.65010 -0.00606 0.00000 -0.00898 -0.00896 -2.65905 D16 -0.05958 -0.01137 0.00000 0.12878 0.12901 0.06944 D17 -2.67111 -0.00992 0.00000 0.19552 0.19533 -2.47579 D18 2.64322 -0.00907 0.00000 0.09104 0.09124 2.73446 D19 0.03168 -0.00762 0.00000 0.15779 0.15755 0.18923 D20 -1.53789 -0.02400 0.00000 0.02335 0.02353 -1.51436 D21 2.02583 -0.02525 0.00000 0.05674 0.05655 2.08238 Item Value Threshold Converged? Maximum Force 0.049407 0.000450 NO RMS Force 0.018266 0.000300 NO Maximum Displacement 0.927063 0.001800 NO RMS Displacement 0.302016 0.001200 NO Predicted change in Energy=-2.770562D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115841 -1.492980 0.009352 2 6 0 -0.451349 -0.280720 -0.059024 3 1 0 -2.217970 -1.469836 0.040620 4 1 0 -0.730089 -2.484494 -0.265100 5 1 0 -1.066807 0.636098 -0.089497 6 6 0 0.926558 -0.127051 0.004742 7 6 0 1.790292 -1.208229 0.077271 8 1 0 1.327082 0.899017 0.049972 9 1 0 2.874225 -1.027922 0.138237 10 1 0 1.476236 -2.146296 -0.416280 11 6 0 -0.443096 -2.096211 1.897207 12 6 0 0.934529 -2.352536 1.911118 13 1 0 -1.083594 -2.980728 1.735018 14 1 0 -0.878313 -1.250665 2.445151 15 1 0 1.277520 -3.382271 1.696228 16 1 0 1.564845 -1.800415 2.627459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384125 0.000000 3 H 1.102815 2.131872 0.000000 4 H 1.098739 2.230870 1.826687 0.000000 5 H 2.131936 1.104660 2.403553 3.143614 0.000000 6 C 2.457067 1.387915 3.419418 2.893930 2.136535 7 C 2.920841 2.429775 4.016958 2.845767 3.404757 8 H 3.419236 2.136931 4.263677 3.972325 2.412319 9 H 4.019144 3.414185 5.112266 3.908370 4.283988 10 H 2.706815 2.706213 3.783321 2.237209 3.783593 11 C 2.092958 2.668879 2.643755 2.215560 3.435334 12 C 2.925674 3.177190 3.770434 2.743044 4.115791 13 H 2.278674 3.302781 2.537832 2.090858 4.050996 14 H 2.459320 2.719188 2.761247 2.981571 3.165414 15 H 3.484702 3.960999 4.314730 2.946745 4.983169 16 H 3.759664 3.686692 4.594639 3.755207 4.499337 6 7 8 9 10 6 C 0.000000 7 C 1.385728 0.000000 8 H 1.102398 2.157729 0.000000 9 H 2.150068 1.100517 2.472759 0.000000 10 H 2.134656 1.105529 3.084408 1.874199 0.000000 11 C 3.055318 3.014748 3.939187 3.903823 3.006421 12 C 2.930378 2.324815 3.767036 2.942811 2.398492 13 H 3.895900 3.761529 4.868589 4.693345 3.446315 14 H 3.236613 3.567929 3.901511 4.410557 3.812328 15 H 3.685207 2.758698 4.587161 3.243419 2.455568 16 H 3.175877 2.627731 3.739907 2.916753 3.064609 11 12 13 14 15 11 C 0.000000 12 C 1.401337 0.000000 13 H 1.104044 2.120956 0.000000 14 H 1.097545 2.187626 1.881369 0.000000 15 H 2.157512 1.106424 2.395328 3.122858 0.000000 16 H 2.156986 1.102397 3.033779 2.510873 1.857959 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144698 -1.442108 0.540987 2 6 0 1.145798 -0.870073 -0.224765 3 1 0 -0.005356 -2.531182 0.453792 4 1 0 -0.324869 -1.030463 1.445024 5 1 0 1.741114 -1.542002 -0.868490 6 6 0 1.393308 0.492504 -0.316586 7 6 0 0.684303 1.426006 0.422420 8 1 0 2.148525 0.829048 -1.045739 9 1 0 0.914070 2.495407 0.301073 10 1 0 0.311253 1.114197 1.415295 11 6 0 -1.494385 -0.504571 -0.361734 12 6 0 -1.505780 0.877822 -0.132375 13 1 0 -2.099689 -1.102240 0.342051 14 1 0 -1.323495 -0.922147 -1.362249 15 1 0 -2.049205 1.256908 0.753717 16 1 0 -1.519991 1.554990 -1.002157 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3221585 3.6226128 2.3144197 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7647117422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.908511 0.010821 0.024157 0.417023 Ang= 49.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.126299172786 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001638298 0.016442211 -0.008911602 2 6 -0.025953578 -0.014458865 -0.005509307 3 1 0.000575331 -0.000490326 0.003209666 4 1 0.006058537 0.004350250 -0.009023195 5 1 0.000011388 0.000369049 0.002626586 6 6 0.030506101 -0.014827065 0.001890630 7 6 -0.015863402 0.011738736 -0.014717120 8 1 0.000739921 -0.000189086 0.004158532 9 1 -0.003264094 -0.004505826 0.008249568 10 1 0.003599234 -0.001530645 0.008581160 11 6 0.034643957 -0.020797397 0.015948675 12 6 -0.033933410 0.007107678 0.014515275 13 1 -0.005045942 0.002953122 0.002097624 14 1 0.001361766 -0.000000808 -0.002783717 15 1 0.001936228 0.009319282 -0.008036076 16 1 0.002989666 0.004519688 -0.012296698 ------------------------------------------------------------------- Cartesian Forces: Max 0.034643957 RMS 0.012136399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038145616 RMS 0.015288906 Search for a saddle point. Step number 10 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.43805 -0.02610 0.01201 0.02246 0.02422 Eigenvalues --- 0.02853 0.03576 0.03691 0.04361 0.05009 Eigenvalues --- 0.05274 0.05967 0.07259 0.09153 0.09604 Eigenvalues --- 0.10866 0.11249 0.11631 0.12360 0.12658 Eigenvalues --- 0.12880 0.15057 0.16650 0.18586 0.22663 Eigenvalues --- 0.30189 0.31455 0.32948 0.33525 0.34604 Eigenvalues --- 0.35308 0.35862 0.36234 0.37429 0.37947 Eigenvalues --- 0.44460 0.45864 0.65218 0.78247 0.83289 Eigenvalues --- 1.12620 1.67114 Eigenvectors required to have negative eigenvalues: A20 R11 D13 R5 A7 1 -0.50572 0.31366 0.30364 -0.23712 -0.22476 R7 D4 D15 A5 A8 1 0.21975 -0.21755 0.19796 -0.19259 -0.17644 RFO step: Lambda0=3.624888662D-05 Lambda=-3.35557361D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.10856526 RMS(Int)= 0.00466776 Iteration 2 RMS(Cart)= 0.00998982 RMS(Int)= 0.00054620 Iteration 3 RMS(Cart)= 0.00005540 RMS(Int)= 0.00054514 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61562 -0.02567 0.00000 -0.00583 -0.00583 2.60979 R2 2.08402 -0.00049 0.00000 -0.00321 -0.00321 2.08080 R3 2.07632 -0.00402 0.00000 -0.00532 -0.00532 2.07100 R4 2.08750 0.00023 0.00000 -0.00298 -0.00298 2.08452 R5 2.62278 0.01495 0.00000 0.01437 0.01437 2.63715 R6 3.95115 0.00797 0.00000 0.19885 0.19885 4.15000 R7 2.61865 -0.01402 0.00000 -0.00232 -0.00232 2.61633 R8 2.08323 0.00026 0.00000 -0.00248 -0.00248 2.08075 R9 2.07967 -0.00350 0.00000 0.00091 0.00091 2.08059 R10 2.08915 -0.00355 0.00000 -0.00313 -0.00313 2.08601 R11 2.64814 -0.03241 0.00000 -0.02776 -0.02776 2.62039 R12 2.08634 0.00526 0.00000 -0.01509 -0.01509 2.07125 R13 2.07406 -0.00193 0.00000 0.00622 0.00622 2.08028 R14 2.09084 -0.00651 0.00000 -0.00320 -0.00320 2.08764 R15 2.08323 -0.00402 0.00000 -0.00734 -0.00734 2.07589 A1 2.05195 0.02064 0.00000 0.01597 0.01594 2.06789 A2 2.22619 -0.03274 0.00000 -0.03710 -0.03713 2.18906 A3 1.95723 0.01276 0.00000 0.01715 0.01712 1.97435 A4 2.04968 0.01950 0.00000 0.02189 0.02189 2.07157 A5 2.17891 -0.03815 0.00000 -0.04566 -0.04566 2.13325 A6 2.05162 0.01800 0.00000 0.02347 0.02347 2.07508 A7 1.48656 0.01267 0.00000 -0.01408 -0.01408 1.47249 A8 2.13510 -0.01600 0.00000 -0.02376 -0.02376 2.11135 A9 2.05515 0.00892 0.00000 0.01282 0.01282 2.06798 A10 2.09162 0.00668 0.00000 0.01088 0.01088 2.10250 A11 2.08172 0.00442 0.00000 0.01611 0.01415 2.09587 A12 2.05060 0.00878 0.00000 0.05805 0.05609 2.10669 A13 2.03035 -0.00485 0.00000 -0.02450 -0.02664 2.00372 A14 2.01002 0.03322 0.00000 0.10741 0.10740 2.11742 A15 2.12444 -0.00898 0.00000 -0.08085 -0.08112 2.04332 A16 2.04936 -0.01437 0.00000 -0.01163 -0.01140 2.03796 A17 2.06356 0.00616 0.00000 0.00203 0.00165 2.06521 A18 2.06796 0.00783 0.00000 0.02854 0.02816 2.09612 A19 1.99883 -0.00170 0.00000 -0.00536 -0.00580 1.99303 A20 1.42255 -0.00907 0.00000 -0.13786 -0.13786 1.28469 D1 -0.01164 -0.00746 0.00000 0.00359 0.00359 -0.00806 D2 3.04479 -0.01553 0.00000 0.00070 0.00070 3.04549 D3 2.77487 -0.00141 0.00000 -0.00624 -0.00625 2.76862 D4 -0.45189 -0.00948 0.00000 -0.00913 -0.00913 -0.46102 D5 2.08357 -0.03011 0.00000 0.05844 0.05843 2.14200 D6 -1.39722 -0.02238 0.00000 0.04956 0.04957 -1.34766 D7 0.05950 -0.00366 0.00000 0.00864 0.00865 0.06814 D8 -3.02698 0.00464 0.00000 0.00946 0.00946 -3.01752 D9 3.11584 -0.01168 0.00000 0.00568 0.00567 3.12152 D10 0.02937 -0.00337 0.00000 0.00649 0.00649 0.03586 D11 -0.95603 0.02830 0.00000 -0.04194 -0.04194 -0.99797 D12 -3.12865 0.01283 0.00000 0.01818 0.01855 -3.11010 D13 0.53877 -0.00251 0.00000 -0.07441 -0.07478 0.46400 D14 -0.04329 0.00440 0.00000 0.01738 0.01775 -0.02554 D15 -2.65905 -0.01094 0.00000 -0.07521 -0.07558 -2.73463 D16 0.06944 0.00014 0.00000 0.10615 0.10677 0.17620 D17 -2.47579 -0.02088 0.00000 0.06370 0.06412 -2.41166 D18 2.73446 0.01906 0.00000 0.13981 0.13939 2.87385 D19 0.18923 -0.00196 0.00000 0.09736 0.09675 0.28598 D20 -1.51436 0.02731 0.00000 0.04137 0.04242 -1.47194 D21 2.08238 0.00844 0.00000 0.03097 0.02992 2.11231 Item Value Threshold Converged? Maximum Force 0.038146 0.000450 NO RMS Force 0.015289 0.000300 NO Maximum Displacement 0.295853 0.001800 NO RMS Displacement 0.108912 0.001200 NO Predicted change in Energy=-1.356155D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.087359 -1.485639 0.032079 2 6 0 -0.450806 -0.261827 -0.033911 3 1 0 -2.187983 -1.504258 0.059136 4 1 0 -0.647668 -2.446790 -0.257602 5 1 0 -1.065273 0.653732 -0.065037 6 6 0 0.937351 -0.140018 0.041294 7 6 0 1.748371 -1.260217 0.106437 8 1 0 1.373460 0.869207 0.101830 9 1 0 2.839913 -1.146898 0.195308 10 1 0 1.415904 -2.222383 -0.320450 11 6 0 -0.473841 -2.152192 1.875125 12 6 0 0.907709 -2.258814 1.822724 13 1 0 -1.116637 -3.037198 1.804990 14 1 0 -0.889365 -1.277938 2.399398 15 1 0 1.348039 -3.231655 1.539669 16 1 0 1.532412 -1.662352 2.501483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381040 0.000000 3 H 1.101114 2.137774 0.000000 4 H 1.095926 2.205188 1.833374 0.000000 5 H 2.141688 1.103080 2.435737 3.134439 0.000000 6 C 2.431097 1.395519 3.410159 2.814750 2.156814 7 C 2.845648 2.419269 3.944196 2.698422 3.407227 8 H 3.406728 2.150723 4.280074 3.899998 2.453913 9 H 3.945232 3.415365 5.042419 3.749408 4.308192 10 H 2.633134 2.722222 3.694292 2.076689 3.807035 11 C 2.053659 2.686713 2.579907 2.159983 3.462258 12 C 2.790073 3.046410 3.641828 2.604283 3.992396 13 H 2.356142 3.395228 2.558456 2.196087 4.137947 14 H 2.384647 2.673164 2.685975 2.912779 3.136197 15 H 3.354484 3.812070 4.204680 2.798043 4.847204 16 H 3.604495 3.510391 4.453246 3.602866 4.324261 6 7 8 9 10 6 C 0.000000 7 C 1.384501 0.000000 8 H 1.101086 2.162181 0.000000 9 H 2.158070 1.101000 2.494775 0.000000 10 H 2.167052 1.103871 3.120586 1.857545 0.000000 11 C 3.066471 2.976928 3.960549 3.848813 2.897690 12 C 2.768333 2.156282 3.600405 2.760118 2.202904 13 H 3.965242 3.775052 4.935721 4.671038 3.405169 14 H 3.192555 3.495088 3.874200 4.333901 3.688335 15 H 3.460059 2.470018 4.345699 2.894686 2.117375 16 H 2.953664 2.438154 3.491761 2.700684 2.879325 11 12 13 14 15 11 C 0.000000 12 C 1.386649 0.000000 13 H 1.096058 2.168911 0.000000 14 H 1.100837 2.127004 1.870821 0.000000 15 H 2.144065 1.104731 2.486531 3.092267 0.000000 16 H 2.158082 1.098514 3.064762 2.454221 1.849808 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091192 -1.402134 0.539838 2 6 0 1.001339 -1.031233 -0.219160 3 1 0 -0.432730 -2.447876 0.492630 4 1 0 -0.463950 -0.867003 1.420599 5 1 0 1.498868 -1.795308 -0.839999 6 6 0 1.431628 0.293413 -0.306547 7 6 0 0.822196 1.290915 0.435359 8 1 0 2.233486 0.539134 -1.020016 9 1 0 1.153868 2.335762 0.332929 10 1 0 0.318957 1.056203 1.389398 11 6 0 -1.578558 -0.290591 -0.337504 12 6 0 -1.230410 1.041950 -0.176501 13 1 0 -2.344284 -0.759361 0.291194 14 1 0 -1.411812 -0.735554 -1.330502 15 1 0 -1.615567 1.581283 0.707356 16 1 0 -1.066850 1.678804 -1.056500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4526906 3.8217789 2.4266965 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2306955696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997066 0.005324 0.008120 0.075922 Ang= 8.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.119897356212 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005888274 -0.001607355 0.003979902 2 6 -0.000481728 0.001204084 -0.004810274 3 1 -0.000215695 -0.000177334 0.001758264 4 1 0.003119085 0.000512180 -0.013965444 5 1 0.000967130 -0.000012346 0.002300901 6 6 0.003720584 -0.005951006 -0.004500436 7 6 -0.006885323 0.000615499 -0.001939749 8 1 0.000690238 -0.000536772 0.002406871 9 1 -0.003425606 -0.001743943 0.006321257 10 1 0.003272036 0.002785487 -0.006487370 11 6 0.005469782 0.012032968 0.004818348 12 6 0.003314253 -0.009650475 0.011417832 13 1 -0.001133174 -0.001492366 -0.000808240 14 1 -0.003672210 -0.002464278 0.003541173 15 1 0.000395008 0.002186614 0.000253998 16 1 0.000753895 0.004299042 -0.004287032 ------------------------------------------------------------------- Cartesian Forces: Max 0.013965444 RMS 0.004668926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037699445 RMS 0.007976376 Search for a saddle point. Step number 11 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.43803 -0.02840 0.01202 0.02245 0.02417 Eigenvalues --- 0.02862 0.03551 0.03660 0.04336 0.04988 Eigenvalues --- 0.05370 0.06768 0.07493 0.09529 0.09659 Eigenvalues --- 0.10833 0.11249 0.11655 0.12405 0.12663 Eigenvalues --- 0.14358 0.16231 0.16983 0.22565 0.24504 Eigenvalues --- 0.30127 0.31457 0.32950 0.33746 0.34719 Eigenvalues --- 0.35312 0.35861 0.36233 0.37436 0.37951 Eigenvalues --- 0.44580 0.46525 0.65119 0.78349 0.83748 Eigenvalues --- 1.12617 1.72871 Eigenvectors required to have negative eigenvalues: A20 R11 D13 R5 A7 1 -0.50064 0.31447 0.30864 -0.23752 -0.22481 R7 D4 D15 A5 A8 1 0.21971 -0.21737 0.20273 -0.19220 -0.17621 RFO step: Lambda0=3.989662238D-05 Lambda=-3.07216883D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.10275637 RMS(Int)= 0.00814910 Iteration 2 RMS(Cart)= 0.01805083 RMS(Int)= 0.00032986 Iteration 3 RMS(Cart)= 0.00008068 RMS(Int)= 0.00032495 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00032495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60979 -0.00389 0.00000 0.00566 0.00566 2.61544 R2 2.08080 0.00026 0.00000 -0.00293 -0.00293 2.07787 R3 2.07100 -0.00170 0.00000 -0.01447 -0.01447 2.05653 R4 2.08452 -0.00061 0.00000 -0.00583 -0.00583 2.07869 R5 2.63715 -0.00326 0.00000 0.00762 0.00762 2.64477 R6 4.15000 0.01161 0.00000 0.25252 0.25252 4.40252 R7 2.61633 -0.00556 0.00000 -0.00713 -0.00713 2.60920 R8 2.08075 -0.00009 0.00000 -0.00172 -0.00172 2.07904 R9 2.08059 -0.00307 0.00000 -0.00388 -0.00388 2.07671 R10 2.08601 -0.00090 0.00000 -0.00219 -0.00219 2.08383 R11 2.62039 0.00441 0.00000 0.01347 0.01347 2.63385 R12 2.07125 0.00985 0.00000 0.00395 0.00395 2.07520 R13 2.08028 0.00112 0.00000 0.00333 0.00333 2.08361 R14 2.08764 -0.00183 0.00000 -0.00506 -0.00506 2.08257 R15 2.07589 0.00011 0.00000 -0.00442 -0.00442 2.07147 A1 2.06789 0.00752 0.00000 0.01181 0.01182 2.07971 A2 2.18906 -0.01351 0.00000 -0.05245 -0.05246 2.13660 A3 1.97435 0.00720 0.00000 0.03714 0.03711 2.01147 A4 2.07157 0.00956 0.00000 0.01747 0.01705 2.08861 A5 2.13325 -0.01866 0.00000 -0.04127 -0.04170 2.09155 A6 2.07508 0.00862 0.00000 0.01980 0.01937 2.09445 A7 1.47249 -0.01033 0.00000 -0.11613 -0.11613 1.35636 A8 2.11135 -0.00900 0.00000 -0.01401 -0.01414 2.09720 A9 2.06798 0.00506 0.00000 0.00450 0.00437 2.07235 A10 2.10250 0.00377 0.00000 0.00804 0.00790 2.11040 A11 2.09587 0.00210 0.00000 0.02072 0.01999 2.11586 A12 2.10669 -0.00131 0.00000 0.01467 0.01394 2.12063 A13 2.00372 -0.00096 0.00000 -0.01065 -0.01143 1.99229 A14 2.11742 0.00313 0.00000 -0.03813 -0.03891 2.07850 A15 2.04332 0.00038 0.00000 0.01685 0.01593 2.05925 A16 2.03796 -0.00512 0.00000 -0.00624 -0.00700 2.03096 A17 2.06521 0.00232 0.00000 -0.00374 -0.00430 2.06091 A18 2.09612 0.00101 0.00000 0.02187 0.02131 2.11743 A19 1.99303 -0.00029 0.00000 0.01172 0.01109 2.00412 A20 1.28469 0.03770 0.00000 0.03189 0.03189 1.31658 D1 -0.00806 0.00210 0.00000 0.01040 0.01031 0.00226 D2 3.04549 -0.00375 0.00000 -0.04191 -0.04193 3.00355 D3 2.76862 0.00797 0.00000 0.00693 0.00695 2.77557 D4 -0.46102 0.00213 0.00000 -0.04538 -0.04530 -0.50632 D5 2.14200 -0.00646 0.00000 0.02887 0.02898 2.17098 D6 -1.34766 -0.00051 0.00000 0.02215 0.02204 -1.32562 D7 0.06814 0.00679 0.00000 0.04656 0.04659 0.11473 D8 -3.01752 0.01005 0.00000 0.07622 0.07621 -2.94131 D9 3.12152 0.00097 0.00000 -0.00598 -0.00596 3.11555 D10 0.03586 0.00423 0.00000 0.02369 0.02366 0.05951 D11 -0.99797 0.00861 0.00000 -0.06710 -0.06710 -1.06507 D12 -3.11010 0.00773 0.00000 0.05522 0.05535 -3.05476 D13 0.46400 0.00841 0.00000 -0.00827 -0.00837 0.45563 D14 -0.02554 0.00444 0.00000 0.02484 0.02493 -0.00061 D15 -2.73463 0.00512 0.00000 -0.03865 -0.03878 -2.77341 D16 0.17620 0.00304 0.00000 0.18884 0.18901 0.36521 D17 -2.41166 -0.00287 0.00000 0.12662 0.12654 -2.28512 D18 2.87385 -0.00228 0.00000 0.11960 0.11968 2.99353 D19 0.28598 -0.00819 0.00000 0.05738 0.05721 0.34320 D20 -1.47194 -0.00872 0.00000 -0.03401 -0.03354 -1.50548 D21 2.11231 -0.00474 0.00000 0.02943 0.02896 2.14127 Item Value Threshold Converged? Maximum Force 0.037699 0.000450 NO RMS Force 0.007976 0.000300 NO Maximum Displacement 0.418714 0.001800 NO RMS Displacement 0.109888 0.001200 NO Predicted change in Energy=-9.384538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.064117 -1.505578 -0.025167 2 6 0 -0.476591 -0.253557 -0.078143 3 1 0 -2.159299 -1.581243 0.037176 4 1 0 -0.555663 -2.403712 -0.370350 5 1 0 -1.109092 0.646113 -0.055187 6 6 0 0.915008 -0.133120 0.009581 7 6 0 1.710222 -1.261855 0.012076 8 1 0 1.351162 0.865953 0.157955 9 1 0 2.796811 -1.192979 0.161280 10 1 0 1.378316 -2.201591 -0.459849 11 6 0 -0.449189 -2.083524 1.917190 12 6 0 0.931077 -2.273769 1.952957 13 1 0 -1.106473 -2.958327 1.824318 14 1 0 -0.865446 -1.212684 2.450197 15 1 0 1.335849 -3.214280 1.545383 16 1 0 1.551653 -1.801088 2.723057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384034 0.000000 3 H 1.099561 2.146522 0.000000 4 H 1.088266 2.171360 1.847751 0.000000 5 H 2.152371 1.099996 2.464261 3.115614 0.000000 6 C 2.408689 1.399553 3.398409 2.731814 2.169880 7 C 2.785274 2.409763 3.882761 2.565994 3.404908 8 H 3.389878 2.156323 4.280969 3.821754 2.479236 9 H 3.878047 3.413942 4.972844 3.603830 4.322638 10 H 2.576599 2.716839 3.625822 1.946570 3.802679 11 C 2.117760 2.707560 2.590601 2.312292 3.431714 12 C 2.912712 3.191889 3.701382 2.761347 4.089088 13 H 2.352205 3.366287 2.489715 2.329712 4.065038 14 H 2.500536 2.731965 2.762709 3.077337 3.129127 15 H 3.338581 3.832317 4.142168 2.811560 4.841714 16 H 3.805563 3.788845 4.586224 3.791188 4.559276 6 7 8 9 10 6 C 0.000000 7 C 1.380730 0.000000 8 H 1.100179 2.162816 0.000000 9 H 2.165063 1.098945 2.515773 0.000000 10 H 2.171080 1.102714 3.129256 1.848034 0.000000 11 C 3.050259 2.994605 3.877575 3.796421 3.000671 12 C 2.891254 2.323372 3.640929 2.803423 2.454967 13 H 3.919368 3.754465 4.841679 4.595408 3.458936 14 H 3.208127 3.546959 3.806371 4.318757 3.805361 15 H 3.468334 2.510607 4.309698 2.852335 2.246842 16 H 3.248136 2.768634 3.705814 2.912545 3.212684 11 12 13 14 15 11 C 0.000000 12 C 1.393774 0.000000 13 H 1.098147 2.153317 0.000000 14 H 1.102601 2.144912 1.870050 0.000000 15 H 2.145509 1.102051 2.471487 3.109787 0.000000 16 H 2.175445 1.096173 3.035220 2.502607 1.852187 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309231 -1.359200 0.577842 2 6 0 1.237214 -0.779677 -0.269832 3 1 0 0.167774 -2.449328 0.552433 4 1 0 -0.042676 -0.866399 1.482072 5 1 0 1.817508 -1.413267 -0.956719 6 6 0 1.313396 0.614175 -0.370434 7 6 0 0.562856 1.412396 0.469773 8 1 0 1.915122 1.053993 -1.179680 9 1 0 0.546744 2.505068 0.353628 10 1 0 0.239663 1.059495 1.463244 11 6 0 -1.466216 -0.641163 -0.326104 12 6 0 -1.567945 0.739740 -0.166839 13 1 0 -2.030911 -1.299328 0.347589 14 1 0 -1.264893 -1.031942 -1.337287 15 1 0 -1.908364 1.125877 0.807599 16 1 0 -1.771185 1.398203 -1.019315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4201735 3.5891514 2.3820753 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2473200769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992383 -0.002824 -0.021096 -0.121339 Ang= -14.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.120719729491 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006798198 0.022475329 -0.006786086 2 6 -0.015981436 -0.015395179 0.001357695 3 1 0.000052755 -0.000915220 0.000688092 4 1 0.002128226 -0.006601983 -0.003879915 5 1 0.000999905 0.000722200 0.001828277 6 6 0.021333947 -0.014270210 -0.003230564 7 6 -0.002101082 0.013912831 -0.000056553 8 1 0.000799046 -0.000440786 0.001742131 9 1 -0.002237409 0.000370610 0.003423660 10 1 0.001216711 0.001356906 0.004308188 11 6 0.032454255 -0.004396762 0.022581592 12 6 -0.031616010 -0.009371643 -0.002200395 13 1 -0.002719339 0.001598796 -0.006906237 14 1 -0.001832475 -0.002233778 -0.002277173 15 1 0.001609461 0.002077228 0.000970964 16 1 0.002691641 0.011111660 -0.011563676 ------------------------------------------------------------------- Cartesian Forces: Max 0.032454255 RMS 0.010296711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029023362 RMS 0.010142522 Search for a saddle point. Step number 12 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.43743 -0.01536 0.01202 0.02245 0.02417 Eigenvalues --- 0.02867 0.03541 0.03642 0.04352 0.04976 Eigenvalues --- 0.05410 0.06765 0.07663 0.09534 0.09822 Eigenvalues --- 0.10835 0.11249 0.11671 0.12425 0.12678 Eigenvalues --- 0.14300 0.16144 0.17024 0.22484 0.28730 Eigenvalues --- 0.31263 0.31461 0.33184 0.33798 0.34886 Eigenvalues --- 0.35316 0.35871 0.37105 0.37436 0.38558 Eigenvalues --- 0.45005 0.47030 0.66446 0.78453 0.84350 Eigenvalues --- 1.13935 1.77927 Eigenvectors required to have negative eigenvalues: A20 R11 D13 R5 R7 1 -0.50242 0.31306 0.31103 -0.23766 0.21989 A7 D4 D15 A5 A8 1 -0.21756 -0.21441 0.20677 -0.19178 -0.17603 RFO step: Lambda0=1.210793825D-04 Lambda=-1.78946358D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.474 Iteration 1 RMS(Cart)= 0.09633761 RMS(Int)= 0.00692227 Iteration 2 RMS(Cart)= 0.01182307 RMS(Int)= 0.00023295 Iteration 3 RMS(Cart)= 0.00003045 RMS(Int)= 0.00023252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61544 -0.01108 0.00000 -0.00702 -0.00702 2.60842 R2 2.07787 0.00005 0.00000 -0.00009 -0.00009 2.07778 R3 2.05653 0.00876 0.00000 0.00517 0.00517 2.06170 R4 2.07869 0.00005 0.00000 0.00279 0.00279 2.08148 R5 2.64477 0.01937 0.00000 0.01205 0.01205 2.65682 R6 4.40252 0.00072 0.00000 0.24812 0.24812 4.65064 R7 2.60920 -0.01457 0.00000 -0.01196 -0.01196 2.59724 R8 2.07904 0.00015 0.00000 0.00587 0.00587 2.08490 R9 2.07671 -0.00172 0.00000 -0.00158 -0.00158 2.07513 R10 2.08383 -0.00337 0.00000 -0.00381 -0.00381 2.08002 R11 2.63385 -0.02790 0.00000 -0.02679 -0.02679 2.60706 R12 2.07520 0.00037 0.00000 0.00943 0.00943 2.08462 R13 2.08361 -0.00217 0.00000 0.00473 0.00473 2.08835 R14 2.08257 -0.00154 0.00000 -0.00100 -0.00100 2.08158 R15 2.07147 -0.00181 0.00000 0.00145 0.00145 2.07292 A1 2.07971 0.00544 0.00000 0.01247 0.01239 2.09210 A2 2.13660 -0.00161 0.00000 -0.00579 -0.00585 2.13076 A3 2.01147 -0.00321 0.00000 -0.01302 -0.01306 1.99841 A4 2.08861 -0.00217 0.00000 -0.00866 -0.00891 2.07970 A5 2.09155 0.00854 0.00000 0.03574 0.03552 2.12707 A6 2.09445 -0.00692 0.00000 -0.03217 -0.03237 2.06208 A7 1.35636 0.01249 0.00000 -0.06866 -0.06866 1.28770 A8 2.09720 0.01337 0.00000 0.05516 0.05479 2.15199 A9 2.07235 -0.00567 0.00000 -0.03423 -0.03460 2.03775 A10 2.11040 -0.00816 0.00000 -0.02496 -0.02534 2.08506 A11 2.11586 -0.00164 0.00000 -0.00796 -0.00800 2.10786 A12 2.12063 0.00336 0.00000 -0.00331 -0.00335 2.11728 A13 1.99229 0.00004 0.00000 0.01692 0.01689 2.00917 A14 2.07850 0.01294 0.00000 0.06860 0.06864 2.14714 A15 2.05925 0.00196 0.00000 -0.00167 -0.00151 2.05774 A16 2.03096 -0.00538 0.00000 -0.06178 -0.06184 1.96912 A17 2.06091 0.00401 0.00000 0.01566 0.01494 2.07585 A18 2.11743 0.00350 0.00000 0.00087 0.00015 2.11758 A19 2.00412 -0.00095 0.00000 0.01344 0.01266 2.01678 A20 1.31658 -0.02902 0.00000 -0.07127 -0.07127 1.24531 D1 0.00226 -0.00657 0.00000 -0.00774 -0.00759 -0.00533 D2 3.00355 -0.01161 0.00000 -0.05179 -0.05186 2.95170 D3 2.77557 -0.00520 0.00000 -0.03060 -0.03053 2.74504 D4 -0.50632 -0.01025 0.00000 -0.07464 -0.07480 -0.58111 D5 2.17098 -0.02061 0.00000 0.02280 0.02270 2.19368 D6 -1.32562 -0.01761 0.00000 0.00570 0.00580 -1.31981 D7 0.11473 -0.00579 0.00000 0.00409 0.00401 0.11874 D8 -2.94131 0.00069 0.00000 0.05844 0.05826 -2.88305 D9 3.11555 -0.01046 0.00000 -0.03817 -0.03799 3.07756 D10 0.05951 -0.00398 0.00000 0.01618 0.01626 0.07577 D11 -1.06507 0.00471 0.00000 -0.01840 -0.01840 -1.08347 D12 -3.05476 0.00646 0.00000 0.05052 0.05055 -3.00420 D13 0.45563 0.00072 0.00000 0.02863 0.02866 0.48428 D14 -0.00061 -0.00001 0.00000 -0.00538 -0.00541 -0.00602 D15 -2.77341 -0.00574 0.00000 -0.02727 -0.02730 -2.80071 D16 0.36521 -0.00875 0.00000 0.11769 0.11762 0.48283 D17 -2.28512 -0.02343 0.00000 0.04559 0.04526 -2.23987 D18 2.99353 0.00938 0.00000 0.11007 0.11039 3.10393 D19 0.34320 -0.00530 0.00000 0.03797 0.03803 0.38123 D20 -1.50548 0.02093 0.00000 0.00845 0.00802 -1.49747 D21 2.14127 0.00109 0.00000 -0.00052 -0.00009 2.14118 Item Value Threshold Converged? Maximum Force 0.029023 0.000450 NO RMS Force 0.010143 0.000300 NO Maximum Displacement 0.277316 0.001800 NO RMS Displacement 0.095145 0.001200 NO Predicted change in Energy=-6.355300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090259 -1.533073 -0.009189 2 6 0 -0.468141 -0.303061 -0.082108 3 1 0 -2.183327 -1.588469 0.096022 4 1 0 -0.626547 -2.440949 -0.397803 5 1 0 -1.080495 0.611471 -0.038609 6 6 0 0.928592 -0.171005 0.009193 7 6 0 1.787516 -1.243508 0.040135 8 1 0 1.320528 0.843666 0.193757 9 1 0 2.857694 -1.100617 0.240511 10 1 0 1.525065 -2.200470 -0.436187 11 6 0 -0.473224 -2.083608 1.922978 12 6 0 0.891364 -2.282105 1.880664 13 1 0 -1.200774 -2.912422 1.948376 14 1 0 -0.847668 -1.169235 2.417926 15 1 0 1.281772 -3.205055 1.423390 16 1 0 1.562132 -1.786800 2.593420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380318 0.000000 3 H 1.099516 2.150783 0.000000 4 H 1.091003 2.166869 1.842322 0.000000 5 H 2.144768 1.101470 2.464569 3.106824 0.000000 6 C 2.435431 1.405929 3.420641 2.781501 2.156613 7 C 2.892728 2.446911 3.986191 2.730084 3.416524 8 H 3.391455 2.142527 4.266361 3.863902 2.423389 9 H 3.979410 3.435311 5.066634 3.787331 4.303311 10 H 2.732703 2.774600 3.796046 2.165349 3.854091 11 C 2.101688 2.681557 2.550958 2.353131 3.388223 12 C 2.838912 3.101184 3.622127 2.742388 3.993071 13 H 2.397264 3.386500 2.479814 2.461011 4.047270 14 H 2.466194 2.672914 2.711270 3.097495 3.042973 15 H 3.236409 3.708139 4.047490 2.746322 4.720553 16 H 3.724665 3.671776 4.506084 3.763727 4.434270 6 7 8 9 10 6 C 0.000000 7 C 1.374398 0.000000 8 H 1.103284 2.144288 0.000000 9 H 2.153862 1.098112 2.478972 0.000000 10 H 2.161682 1.100700 3.115354 1.855667 0.000000 11 C 3.047247 3.059709 3.844045 3.859014 3.093942 12 C 2.821441 2.295500 3.577747 2.820013 2.403339 13 H 3.976178 3.918742 4.852200 4.761366 3.690964 14 H 3.154925 3.550155 3.701320 4.298320 3.852177 15 H 3.366029 2.452925 4.231506 2.882949 2.127536 16 H 3.112940 2.620158 3.568768 2.772275 3.057943 11 12 13 14 15 11 C 0.000000 12 C 1.379598 0.000000 13 H 1.103135 2.186076 0.000000 14 H 1.105106 2.133391 1.839528 0.000000 15 H 2.141785 1.101524 2.554267 3.109370 0.000000 16 H 2.163391 1.096940 3.052336 2.493856 1.859844 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142482 -1.404652 0.580646 2 6 0 0.929469 -1.097753 -0.232996 3 1 0 -0.615277 -2.395027 0.513132 4 1 0 -0.328527 -0.877404 1.517494 5 1 0 1.301487 -1.856505 -0.939490 6 6 0 1.422931 0.213735 -0.347595 7 6 0 0.978821 1.257560 0.428400 8 1 0 2.102658 0.416570 -1.192618 9 1 0 1.297149 2.287652 0.220007 10 1 0 0.576158 1.088321 1.438727 11 6 0 -1.595729 -0.202690 -0.346960 12 6 0 -1.242502 1.113521 -0.132222 13 1 0 -2.405259 -0.706117 0.208134 14 1 0 -1.446780 -0.619471 -1.359563 15 1 0 -1.417041 1.556988 0.860869 16 1 0 -1.167617 1.826668 -0.962337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3280911 3.7079822 2.3848836 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3931997427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988942 0.003473 0.002106 0.148247 Ang= 17.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.118354213530 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002058934 0.014641790 -0.008197775 2 6 -0.006699657 -0.009827262 0.002397129 3 1 -0.000376717 0.000517279 -0.000374305 4 1 0.003925300 -0.005345912 -0.001179777 5 1 0.000418536 0.000561108 0.001154380 6 6 0.011128520 -0.006201549 -0.000671736 7 6 -0.009874827 0.009072778 -0.003785562 8 1 0.000712947 -0.000065545 0.000118627 9 1 -0.001685471 -0.000865499 0.002951686 10 1 0.000269648 0.000538052 0.001853640 11 6 0.012746675 0.002595789 0.019048025 12 6 -0.014071296 -0.012669732 0.002295101 13 1 0.003336013 0.000933386 -0.010955599 14 1 -0.000314683 -0.001746330 0.000811850 15 1 0.000720972 -0.000881117 0.004622529 16 1 0.001822974 0.008742764 -0.010088215 ------------------------------------------------------------------- Cartesian Forces: Max 0.019048025 RMS 0.006598902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015772981 RMS 0.005182168 Search for a saddle point. Step number 13 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.43668 0.00458 0.01202 0.02245 0.02414 Eigenvalues --- 0.02868 0.03479 0.03659 0.04303 0.05027 Eigenvalues --- 0.05395 0.07024 0.08127 0.09563 0.09780 Eigenvalues --- 0.10820 0.11244 0.11648 0.12403 0.12655 Eigenvalues --- 0.14392 0.16126 0.17281 0.22353 0.28933 Eigenvalues --- 0.31458 0.31984 0.33325 0.33834 0.34896 Eigenvalues --- 0.35318 0.35873 0.37417 0.37547 0.39590 Eigenvalues --- 0.45093 0.47023 0.67102 0.78518 0.86177 Eigenvalues --- 1.14413 1.78734 Eigenvectors required to have negative eigenvalues: A20 R11 D13 R5 R7 1 -0.50110 0.31344 0.31099 -0.23815 0.21984 A7 D4 D15 A5 A8 1 -0.21667 -0.21388 0.20776 -0.19453 -0.17940 RFO step: Lambda0=4.971678213D-05 Lambda=-4.97719893D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09029963 RMS(Int)= 0.00363267 Iteration 2 RMS(Cart)= 0.00558265 RMS(Int)= 0.00003257 Iteration 3 RMS(Cart)= 0.00002059 RMS(Int)= 0.00003162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60842 -0.00884 0.00000 -0.00238 -0.00238 2.60604 R2 2.07778 0.00031 0.00000 0.00035 0.00035 2.07813 R3 2.06170 0.00881 0.00000 0.00158 0.00158 2.06327 R4 2.08148 0.00028 0.00000 0.00055 0.00055 2.08203 R5 2.65682 0.00081 0.00000 -0.00281 -0.00281 2.65401 R6 4.65064 0.00506 0.00000 -0.15161 -0.15161 4.49903 R7 2.59724 -0.01386 0.00000 0.00246 0.00246 2.59969 R8 2.08490 0.00021 0.00000 -0.00097 -0.00097 2.08394 R9 2.07513 -0.00122 0.00000 0.00105 0.00105 2.07619 R10 2.08002 -0.00133 0.00000 0.00090 0.00090 2.08092 R11 2.60706 -0.01061 0.00000 0.00245 0.00245 2.60951 R12 2.08462 -0.00276 0.00000 -0.00445 -0.00445 2.08017 R13 2.08835 -0.00097 0.00000 -0.00323 -0.00323 2.08512 R14 2.08158 -0.00093 0.00000 -0.00108 -0.00108 2.08050 R15 2.07292 -0.00149 0.00000 0.00225 0.00225 2.07517 A1 2.09210 -0.00023 0.00000 -0.00045 -0.00047 2.09163 A2 2.13076 0.00239 0.00000 0.00864 0.00862 2.13937 A3 1.99841 -0.00160 0.00000 -0.00428 -0.00431 1.99410 A4 2.07970 0.00289 0.00000 0.00479 0.00477 2.08447 A5 2.12707 -0.00404 0.00000 -0.00267 -0.00269 2.12438 A6 2.06208 0.00084 0.00000 -0.00017 -0.00019 2.06189 A7 1.28770 0.01345 0.00000 0.06015 0.06015 1.34785 A8 2.15199 -0.00679 0.00000 -0.01454 -0.01456 2.13744 A9 2.03775 0.00399 0.00000 0.00827 0.00825 2.04600 A10 2.08506 0.00247 0.00000 0.00517 0.00516 2.09022 A11 2.10786 0.00052 0.00000 -0.00374 -0.00384 2.10402 A12 2.11728 0.00095 0.00000 -0.00564 -0.00574 2.11154 A13 2.00917 -0.00025 0.00000 0.00217 0.00207 2.01125 A14 2.14714 -0.00330 0.00000 -0.01812 -0.01820 2.12894 A15 2.05774 0.00247 0.00000 0.01189 0.01180 2.06954 A16 1.96912 0.00376 0.00000 0.01895 0.01886 1.98798 A17 2.07585 0.00155 0.00000 0.00967 0.00967 2.08552 A18 2.11758 0.00279 0.00000 -0.01027 -0.01028 2.10730 A19 2.01678 -0.00127 0.00000 -0.00164 -0.00164 2.01514 A20 1.24531 0.00078 0.00000 0.06234 0.06234 1.30764 D1 -0.00533 -0.00166 0.00000 -0.00393 -0.00394 -0.00928 D2 2.95170 -0.00355 0.00000 0.00855 0.00855 2.96025 D3 2.74504 -0.00034 0.00000 0.00693 0.00693 2.75197 D4 -0.58111 -0.00222 0.00000 0.01940 0.01942 -0.56169 D5 2.19368 -0.00760 0.00000 -0.04052 -0.04052 2.15316 D6 -1.31981 -0.00611 0.00000 -0.02960 -0.02960 -1.34941 D7 0.11874 -0.00181 0.00000 -0.04069 -0.04069 0.07805 D8 -2.88305 0.00069 0.00000 -0.03209 -0.03208 -2.91513 D9 3.07756 -0.00346 0.00000 -0.02783 -0.02784 3.04972 D10 0.07577 -0.00096 0.00000 -0.01923 -0.01923 0.05654 D11 -1.08347 -0.01075 0.00000 0.07589 0.07589 -1.00758 D12 -3.00420 0.00419 0.00000 -0.00783 -0.00782 -3.01203 D13 0.48428 0.00005 0.00000 0.01652 0.01650 0.50079 D14 -0.00602 0.00171 0.00000 -0.01648 -0.01647 -0.02248 D15 -2.80071 -0.00243 0.00000 0.00787 0.00786 -2.79285 D16 0.48283 -0.00769 0.00000 -0.16053 -0.16053 0.32230 D17 -2.23987 -0.01577 0.00000 -0.15415 -0.15416 -2.39402 D18 3.10393 -0.00004 0.00000 -0.12646 -0.12646 2.97747 D19 0.38123 -0.00812 0.00000 -0.12009 -0.12008 0.26115 D20 -1.49747 0.00270 0.00000 -0.02364 -0.02361 -1.52108 D21 2.14118 -0.00439 0.00000 -0.05496 -0.05499 2.08620 Item Value Threshold Converged? Maximum Force 0.015773 0.000450 NO RMS Force 0.005182 0.000300 NO Maximum Displacement 0.296571 0.001800 NO RMS Displacement 0.087514 0.001200 NO Predicted change in Energy=-2.784306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110810 -1.502369 -0.018123 2 6 0 -0.465170 -0.284617 -0.063192 3 1 0 -2.204765 -1.538127 0.088281 4 1 0 -0.668957 -2.417188 -0.418098 5 1 0 -1.055298 0.643675 -0.000701 6 6 0 0.933517 -0.187004 0.018048 7 6 0 1.750019 -1.293526 0.056495 8 1 0 1.359938 0.814376 0.195557 9 1 0 2.827625 -1.186248 0.241785 10 1 0 1.447695 -2.237998 -0.422216 11 6 0 -0.455237 -2.114793 1.901233 12 6 0 0.920778 -2.229413 1.883504 13 1 0 -1.114281 -2.994883 1.848197 14 1 0 -0.906137 -1.248943 2.415509 15 1 0 1.382569 -3.158322 1.514754 16 1 0 1.542740 -1.629861 2.561441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379058 0.000000 3 H 1.099699 2.149516 0.000000 4 H 1.091837 2.171485 1.840618 0.000000 5 H 2.146832 1.101763 2.467681 3.113256 0.000000 6 C 2.431206 1.404441 3.417496 2.780624 2.155404 7 C 2.869412 2.437065 3.962469 2.709115 3.409666 8 H 3.393753 2.146103 4.272340 3.864712 2.429203 9 H 3.959641 3.427602 5.047012 3.765202 4.299362 10 H 2.692655 2.757472 3.753783 2.124228 3.840142 11 C 2.118671 2.684885 2.584606 2.348705 3.403905 12 C 2.876131 3.081024 3.670112 2.803550 3.963551 13 H 2.389720 3.379393 2.531522 2.380785 4.081790 14 H 2.455337 2.695985 2.680681 3.074147 3.072836 15 H 3.362861 3.763275 4.186744 2.914439 4.763925 16 H 3.702935 3.567925 4.490961 3.793302 4.299225 6 7 8 9 10 6 C 0.000000 7 C 1.375698 0.000000 8 H 1.102773 2.148197 0.000000 9 H 2.153182 1.098670 2.481681 0.000000 10 H 2.159812 1.101178 3.115499 1.857763 0.000000 11 C 3.031731 2.990099 3.845026 3.793830 3.005786 12 C 2.766138 2.213930 3.508088 2.723876 2.365177 13 H 3.927736 3.782728 4.833574 4.624970 3.505906 14 H 3.203102 3.552760 3.784253 4.320878 3.817256 15 H 3.357157 2.395622 4.186063 2.756395 2.145482 16 H 2.986944 2.535910 3.406629 2.688592 3.046485 11 12 13 14 15 11 C 0.000000 12 C 1.380895 0.000000 13 H 1.100778 2.174548 0.000000 14 H 1.103398 2.140554 1.847559 0.000000 15 H 2.148453 1.100954 2.524313 3.113722 0.000000 16 H 2.159385 1.098133 3.071117 2.482618 1.859408 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077844 -1.438693 0.558836 2 6 0 1.076811 -0.950908 -0.257209 3 1 0 -0.238115 -2.488226 0.469456 4 1 0 -0.186337 -0.970142 1.508983 5 1 0 1.555984 -1.622812 -0.987155 6 6 0 1.365163 0.421598 -0.331609 7 6 0 0.737749 1.352193 0.463933 8 1 0 2.016385 0.756364 -1.156199 9 1 0 0.896523 2.426605 0.298086 10 1 0 0.360252 1.082033 1.462483 11 6 0 -1.551461 -0.405737 -0.317023 12 6 0 -1.344946 0.951835 -0.171350 13 1 0 -2.251987 -0.961092 0.325282 14 1 0 -1.402471 -0.858464 -1.312174 15 1 0 -1.636636 1.446737 0.767845 16 1 0 -1.280556 1.607268 -1.050075 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3190759 3.7950067 2.4178302 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7505417637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997488 -0.004698 0.002803 -0.070626 Ang= -8.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114573498451 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002638329 0.011532282 -0.005020389 2 6 -0.004219709 -0.006436611 0.000515982 3 1 -0.000060811 0.000385487 0.000292271 4 1 0.003605777 -0.004245151 -0.002023018 5 1 0.000215887 0.000130944 0.001047921 6 6 0.006666995 -0.003612476 -0.000784951 7 6 -0.005483678 0.008020816 -0.005043690 8 1 0.000629877 -0.000214163 -0.000071353 9 1 -0.001628858 -0.000980045 0.002617454 10 1 0.001040533 0.000510002 0.000232801 11 6 0.010548251 0.000959565 0.014380186 12 6 -0.011481720 -0.009701125 0.004574455 13 1 0.001867059 0.000684018 -0.006811041 14 1 -0.000207578 -0.001418714 -0.000166034 15 1 0.000183690 -0.000987149 0.003948306 16 1 0.000962612 0.005372320 -0.007688901 ------------------------------------------------------------------- Cartesian Forces: Max 0.014380186 RMS 0.004948104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013350514 RMS 0.004798575 Search for a saddle point. Step number 14 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.44058 0.00667 0.01070 0.01215 0.02288 Eigenvalues --- 0.02493 0.03050 0.03872 0.04092 0.04782 Eigenvalues --- 0.05261 0.07047 0.07672 0.09117 0.09711 Eigenvalues --- 0.10853 0.11153 0.11667 0.12319 0.12577 Eigenvalues --- 0.13801 0.15414 0.17307 0.22757 0.28962 Eigenvalues --- 0.31457 0.32276 0.33440 0.33947 0.34889 Eigenvalues --- 0.35315 0.35876 0.37428 0.37707 0.40594 Eigenvalues --- 0.44639 0.46370 0.67438 0.78542 0.86815 Eigenvalues --- 1.14206 1.79573 Eigenvectors required to have negative eigenvalues: A20 R11 D13 R5 R7 1 -0.52138 0.31877 0.28599 -0.23924 0.22281 D15 A7 A5 D4 A8 1 0.21881 -0.21259 -0.20336 -0.18895 -0.18872 RFO step: Lambda0=5.725984094D-04 Lambda=-9.72964235D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.966 Iteration 1 RMS(Cart)= 0.08329875 RMS(Int)= 0.02015178 Iteration 2 RMS(Cart)= 0.02456268 RMS(Int)= 0.00134404 Iteration 3 RMS(Cart)= 0.00114745 RMS(Int)= 0.00062420 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00062420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60604 -0.00353 0.00000 -0.00884 -0.00884 2.59720 R2 2.07813 0.00008 0.00000 -0.00356 -0.00356 2.07457 R3 2.06327 0.00776 0.00000 -0.01560 -0.01560 2.04767 R4 2.08203 0.00005 0.00000 0.00253 0.00253 2.08456 R5 2.65401 0.00130 0.00000 0.00107 0.00107 2.65508 R6 4.49903 0.00873 0.00000 0.24875 0.24875 4.74778 R7 2.59969 -0.00974 0.00000 -0.00594 -0.00594 2.59376 R8 2.08394 0.00004 0.00000 0.00085 0.00085 2.08478 R9 2.07619 -0.00125 0.00000 -0.00390 -0.00390 2.07229 R10 2.08092 -0.00082 0.00000 0.00269 0.00269 2.08362 R11 2.60951 -0.00987 0.00000 -0.00719 -0.00719 2.60232 R12 2.08017 -0.00389 0.00000 -0.03068 -0.03068 2.04949 R13 2.08512 -0.00111 0.00000 -0.00625 -0.00625 2.07887 R14 2.08050 -0.00041 0.00000 -0.00886 -0.00886 2.07164 R15 2.07517 -0.00127 0.00000 0.00823 0.00823 2.08340 A1 2.09163 -0.00378 0.00000 -0.00160 -0.00177 2.08986 A2 2.13937 0.00526 0.00000 -0.06612 -0.06642 2.07295 A3 1.99410 -0.00124 0.00000 0.05478 0.05434 2.04843 A4 2.08447 -0.00233 0.00000 0.00083 0.00044 2.08491 A5 2.12438 0.00469 0.00000 -0.00059 -0.00096 2.12342 A6 2.06189 -0.00231 0.00000 -0.00766 -0.00802 2.05386 A7 1.34785 0.01194 0.00000 -0.04567 -0.04567 1.30218 A8 2.13744 -0.00142 0.00000 -0.01809 -0.01961 2.11782 A9 2.04600 0.00116 0.00000 -0.00394 -0.00545 2.04055 A10 2.09022 0.00021 0.00000 0.00891 0.00730 2.09752 A11 2.10402 0.00062 0.00000 -0.00234 -0.00276 2.10126 A12 2.11154 0.00089 0.00000 -0.04230 -0.04272 2.06882 A13 2.01125 -0.00070 0.00000 0.02950 0.02904 2.04028 A14 2.12894 -0.00711 0.00000 -0.06260 -0.06263 2.06631 A15 2.06954 0.00287 0.00000 0.03827 0.03825 2.10779 A16 1.98798 0.00499 0.00000 0.04058 0.04054 2.02851 A17 2.08552 0.00030 0.00000 0.04658 0.04464 2.13016 A18 2.10730 0.00234 0.00000 -0.02367 -0.02562 2.08168 A19 2.01514 -0.00076 0.00000 0.01950 0.01747 2.03261 A20 1.30764 0.01096 0.00000 0.02923 0.02923 1.33687 D1 -0.00928 0.00168 0.00000 -0.00821 -0.00848 -0.01776 D2 2.96025 0.00171 0.00000 -0.05986 -0.06021 2.90004 D3 2.75197 0.00211 0.00000 -0.03707 -0.03672 2.71525 D4 -0.56169 0.00214 0.00000 -0.08872 -0.08845 -0.65014 D5 2.15316 0.00498 0.00000 0.05804 0.05857 2.21173 D6 -1.34941 0.00478 0.00000 0.02112 0.02060 -1.32882 D7 0.07805 0.00093 0.00000 -0.06067 -0.06047 0.01758 D8 -2.91513 0.00130 0.00000 0.04001 0.03965 -2.87548 D9 3.04972 0.00095 0.00000 -0.11089 -0.11053 2.93919 D10 0.05654 0.00131 0.00000 -0.01021 -0.01041 0.04613 D11 -1.00758 -0.01335 0.00000 0.02309 0.02309 -0.98449 D12 -3.01203 0.00286 0.00000 0.07750 0.07769 -2.93434 D13 0.50079 0.00041 0.00000 0.11933 0.11936 0.62015 D14 -0.02248 0.00256 0.00000 -0.02677 -0.02680 -0.04928 D15 -2.79285 0.00011 0.00000 0.01506 0.01487 -2.77798 D16 0.32230 -0.00512 0.00000 -0.19926 -0.19903 0.12327 D17 -2.39402 -0.00997 0.00000 -0.31808 -0.31836 -2.71238 D18 2.97747 -0.00190 0.00000 -0.14904 -0.14876 2.82870 D19 0.26115 -0.00675 0.00000 -0.26786 -0.26809 -0.00694 D20 -1.52108 -0.00378 0.00000 -0.00880 -0.00884 -1.52992 D21 2.08620 -0.00652 0.00000 -0.05797 -0.05793 2.02827 Item Value Threshold Converged? Maximum Force 0.013351 0.000450 NO RMS Force 0.004799 0.000300 NO Maximum Displacement 0.367004 0.001800 NO RMS Displacement 0.094929 0.001200 NO Predicted change in Energy=-6.418343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104223 -1.475192 -0.040157 2 6 0 -0.461527 -0.262358 -0.110121 3 1 0 -2.186598 -1.508343 0.140287 4 1 0 -0.653615 -2.332968 -0.525261 5 1 0 -1.044582 0.667643 -0.000681 6 6 0 0.938910 -0.165337 -0.051707 7 6 0 1.728048 -1.283022 0.057616 8 1 0 1.362469 0.834066 0.145488 9 1 0 2.794231 -1.188262 0.295987 10 1 0 1.412855 -2.203169 -0.461724 11 6 0 -0.455852 -2.163443 1.956152 12 6 0 0.913438 -2.308981 1.940716 13 1 0 -1.069998 -3.050555 1.846223 14 1 0 -0.925080 -1.307047 2.462722 15 1 0 1.394082 -3.266616 1.708964 16 1 0 1.541672 -1.551655 2.437970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374380 0.000000 3 H 1.097813 2.142674 0.000000 4 H 1.083583 2.120534 1.863598 0.000000 5 H 2.144029 1.103102 2.461501 3.071109 0.000000 6 C 2.426983 1.405008 3.407246 2.731120 2.151906 7 C 2.840466 2.421596 3.921996 2.667293 3.390571 8 H 3.384038 2.143465 4.252386 3.813739 2.417221 9 H 3.923426 3.409132 4.993531 3.724573 4.274211 10 H 2.653931 2.720970 3.715005 2.071517 3.806983 11 C 2.208919 2.807782 2.592682 2.495047 3.491539 12 C 2.947884 3.207043 3.673253 2.921861 4.057481 13 H 2.457920 3.459995 2.556449 2.512418 4.151711 14 H 2.514910 2.815276 2.650594 3.170844 3.159436 15 H 3.536970 3.972143 4.286437 3.171203 4.934406 16 H 3.625979 3.488246 4.379636 3.769678 4.190586 6 7 8 9 10 6 C 0.000000 7 C 1.372557 0.000000 8 H 1.103220 2.150217 0.000000 9 H 2.146971 1.096607 2.482419 0.000000 10 H 2.132018 1.102602 3.097748 1.874130 0.000000 11 C 3.157417 3.024731 3.945865 3.777587 3.056103 12 C 2.926706 2.293958 3.647357 2.738344 2.456080 13 H 3.995289 3.761961 4.888730 4.561100 3.494172 14 H 3.331713 3.581089 3.897027 4.306057 3.849852 15 H 3.595147 2.602523 4.388742 2.876887 2.417263 16 H 2.912677 2.402703 3.313495 2.507798 2.974775 11 12 13 14 15 11 C 0.000000 12 C 1.377089 0.000000 13 H 1.084541 2.119641 0.000000 14 H 1.100092 2.157895 1.854965 0.000000 15 H 2.168029 1.096263 2.477340 3.128350 0.000000 16 H 2.143953 1.102489 3.068825 2.478974 1.869311 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305869 -1.409650 0.548786 2 6 0 1.241732 -0.800304 -0.252325 3 1 0 0.079358 -2.474630 0.408413 4 1 0 0.089165 -0.977947 1.518748 5 1 0 1.768732 -1.393565 -1.018579 6 6 0 1.363166 0.598172 -0.312041 7 6 0 0.563246 1.417229 0.445050 8 1 0 1.944414 1.013528 -1.152709 9 1 0 0.531224 2.495894 0.250106 10 1 0 0.275317 1.084233 1.455961 11 6 0 -1.558145 -0.599828 -0.316642 12 6 0 -1.554245 0.767343 -0.151713 13 1 0 -2.137075 -1.201133 0.375819 14 1 0 -1.359061 -1.048468 -1.301167 15 1 0 -2.019776 1.249998 0.715534 16 1 0 -1.342027 1.414315 -1.018819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991852 3.5237652 2.3114822 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.8599164416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997762 -0.000552 -0.002562 -0.066814 Ang= -7.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111982567620 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005116402 0.026682988 -0.015786309 2 6 -0.019689667 -0.009020626 0.006452745 3 1 -0.000232329 -0.002095017 -0.000546700 4 1 0.003067312 -0.014067610 0.003790292 5 1 0.000457452 0.000151978 0.000494938 6 6 0.019176372 -0.009272530 0.011253073 7 6 -0.002297973 0.015266577 -0.021984311 8 1 0.000964175 -0.000250940 -0.001388635 9 1 -0.000499898 -0.002392083 0.001770085 10 1 0.002495305 -0.002963703 0.008321883 11 6 0.035147433 -0.006734111 0.016288528 12 6 -0.024847026 0.009350478 0.011320030 13 1 -0.009684032 -0.005332679 -0.007048467 14 1 0.000149277 0.000570844 -0.005136492 15 1 -0.000151577 0.002121422 -0.003876298 16 1 0.001061579 -0.002014989 -0.003924363 ------------------------------------------------------------------- Cartesian Forces: Max 0.035147433 RMS 0.010936338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025649125 RMS 0.007772783 Search for a saddle point. Step number 15 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.43000 0.00762 0.01180 0.02001 0.02460 Eigenvalues --- 0.02868 0.03296 0.03941 0.04069 0.04740 Eigenvalues --- 0.05263 0.07060 0.07639 0.09037 0.09904 Eigenvalues --- 0.10779 0.11119 0.11608 0.12199 0.12572 Eigenvalues --- 0.13850 0.15381 0.17168 0.22624 0.28964 Eigenvalues --- 0.31457 0.32269 0.33443 0.33940 0.34888 Eigenvalues --- 0.35315 0.35876 0.37428 0.37701 0.40618 Eigenvalues --- 0.45082 0.46437 0.67430 0.78531 0.86840 Eigenvalues --- 1.14163 1.79450 Eigenvectors required to have negative eigenvalues: A20 R11 D13 R5 R7 1 -0.52725 0.31659 0.25325 -0.23774 0.22233 D15 A5 A7 A8 D17 1 0.21663 -0.20434 -0.19664 -0.18602 0.18478 RFO step: Lambda0=5.093394942D-03 Lambda=-5.45595154D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07445972 RMS(Int)= 0.00156665 Iteration 2 RMS(Cart)= 0.00236645 RMS(Int)= 0.00032308 Iteration 3 RMS(Cart)= 0.00000391 RMS(Int)= 0.00032307 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59720 -0.00745 0.00000 0.00849 0.00849 2.60569 R2 2.07457 0.00020 0.00000 0.00046 0.00046 2.07503 R3 2.04767 0.00961 0.00000 0.02974 0.02974 2.07741 R4 2.08456 -0.00006 0.00000 -0.00220 -0.00220 2.08236 R5 2.65508 0.01972 0.00000 -0.00525 -0.00525 2.64983 R6 4.74778 0.00750 0.00000 -0.05895 -0.05895 4.68883 R7 2.59376 -0.00919 0.00000 0.01551 0.01551 2.60926 R8 2.08478 -0.00011 0.00000 -0.00238 -0.00238 2.08240 R9 2.07229 -0.00031 0.00000 0.00512 0.00512 2.07741 R10 2.08362 -0.00216 0.00000 -0.00062 -0.00062 2.08299 R11 2.60232 -0.02484 0.00000 0.00665 0.00665 2.60897 R12 2.04949 0.01061 0.00000 0.00755 0.00755 2.05703 R13 2.07887 -0.00198 0.00000 -0.00486 -0.00486 2.07401 R14 2.07164 -0.00110 0.00000 0.01209 0.01209 2.08373 R15 2.08340 -0.00255 0.00000 -0.00824 -0.00824 2.07516 A1 2.08986 -0.00003 0.00000 0.00860 0.00841 2.09827 A2 2.07295 0.00332 0.00000 0.02557 0.02534 2.09828 A3 2.04843 -0.00124 0.00000 -0.02103 -0.02132 2.02711 A4 2.08491 -0.00426 0.00000 0.00149 0.00145 2.08636 A5 2.12342 0.00859 0.00000 -0.01224 -0.01228 2.11114 A6 2.05386 -0.00335 0.00000 0.01398 0.01395 2.06781 A7 1.30218 0.01513 0.00000 0.02854 0.02854 1.33073 A8 2.11782 0.01059 0.00000 -0.00061 -0.00108 2.11674 A9 2.04055 -0.00368 0.00000 0.02349 0.02307 2.06362 A10 2.09752 -0.00555 0.00000 -0.01038 -0.01092 2.08660 A11 2.10126 0.00017 0.00000 -0.00632 -0.00639 2.09488 A12 2.06882 0.00860 0.00000 0.05744 0.05737 2.12618 A13 2.04028 -0.00494 0.00000 -0.04454 -0.04462 1.99567 A14 2.06631 0.01036 0.00000 0.01469 0.01462 2.08093 A15 2.10779 -0.00386 0.00000 0.00049 0.00043 2.10822 A16 2.02851 -0.00436 0.00000 -0.00769 -0.00776 2.02075 A17 2.13016 -0.00103 0.00000 -0.06286 -0.06400 2.06616 A18 2.08168 0.00446 0.00000 0.04216 0.04103 2.12272 A19 2.03261 -0.00172 0.00000 -0.00283 -0.00406 2.02855 A20 1.33687 0.02565 0.00000 -0.04287 -0.04287 1.29400 D1 -0.01776 0.00123 0.00000 -0.02363 -0.02374 -0.04150 D2 2.90004 0.00592 0.00000 -0.00484 -0.00500 2.89504 D3 2.71525 0.00649 0.00000 0.00702 0.00718 2.72243 D4 -0.65014 0.01118 0.00000 0.02581 0.02592 -0.62422 D5 2.21173 0.00200 0.00000 -0.06401 -0.06380 2.14792 D6 -1.32882 0.00739 0.00000 -0.02751 -0.02771 -1.35653 D7 0.01758 0.00194 0.00000 0.03782 0.03807 0.05565 D8 -2.87548 -0.00324 0.00000 -0.01668 -0.01699 -2.89247 D9 2.93919 0.00641 0.00000 0.05482 0.05513 2.99432 D10 0.04613 0.00123 0.00000 0.00033 0.00007 0.04620 D11 -0.98449 0.00181 0.00000 0.02312 0.02312 -0.96137 D12 -2.93434 -0.00026 0.00000 0.01316 0.01342 -2.92093 D13 0.62015 -0.00947 0.00000 0.00557 0.00580 0.62594 D14 -0.04928 0.00545 0.00000 0.07420 0.07398 0.02469 D15 -2.77798 -0.00376 0.00000 0.06661 0.06636 -2.71162 D16 0.12327 0.00172 0.00000 0.01357 0.01374 0.13701 D17 -2.71238 -0.00459 0.00000 0.10408 0.10386 -2.60852 D18 2.82870 0.00621 0.00000 0.03096 0.03118 2.85989 D19 -0.00694 -0.00009 0.00000 0.12148 0.12131 0.11436 D20 -1.52992 -0.00012 0.00000 -0.02760 -0.02762 -1.55754 D21 2.02827 -0.00432 0.00000 -0.04592 -0.04590 1.98237 Item Value Threshold Converged? Maximum Force 0.025649 0.000450 NO RMS Force 0.007773 0.000300 NO Maximum Displacement 0.222796 0.001800 NO RMS Displacement 0.074325 0.001200 NO Predicted change in Energy=-3.191255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.125968 -1.476016 -0.031586 2 6 0 -0.474697 -0.261180 -0.067725 3 1 0 -2.211284 -1.516706 0.130160 4 1 0 -0.672500 -2.361130 -0.500031 5 1 0 -1.056158 0.670014 0.027428 6 6 0 0.922781 -0.188932 0.022200 7 6 0 1.697168 -1.330419 0.084168 8 1 0 1.381929 0.791240 0.228980 9 1 0 2.758741 -1.260644 0.361099 10 1 0 1.432157 -2.243509 -0.473544 11 6 0 -0.434221 -2.141317 1.899994 12 6 0 0.943486 -2.225680 1.870363 13 1 0 -1.023778 -3.055320 1.856060 14 1 0 -0.934427 -1.271564 2.344823 15 1 0 1.404332 -3.207356 1.670882 16 1 0 1.576664 -1.486722 2.379201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378871 0.000000 3 H 1.098056 2.152031 0.000000 4 H 1.099319 2.153092 1.864953 0.000000 5 H 2.147975 1.101940 2.475199 3.100522 0.000000 6 C 2.420092 1.402231 3.405436 2.745193 2.157316 7 C 2.829257 2.425560 3.913159 2.649336 3.403785 8 H 3.390854 2.154688 4.271716 3.832697 2.449405 9 H 3.910441 3.411443 4.981972 3.704866 4.288616 10 H 2.707097 2.780361 3.763956 2.108108 3.864103 11 C 2.156883 2.721851 2.584648 2.421821 3.434660 12 C 2.908960 3.102691 3.671992 2.872025 3.972408 13 H 2.463302 3.436519 2.599276 2.481223 4.150067 14 H 2.392867 2.655676 2.568110 3.057607 3.025700 15 H 3.506901 3.903006 4.278411 3.121249 4.877391 16 H 3.621634 3.420158 4.405409 3.756768 4.136919 6 7 8 9 10 6 C 0.000000 7 C 1.380763 0.000000 8 H 1.101958 2.149833 0.000000 9 H 2.152712 1.099317 2.474529 0.000000 10 H 2.174054 1.102273 3.115407 1.849993 0.000000 11 C 3.029747 2.915064 3.832829 3.652231 3.021174 12 C 2.750359 2.135421 3.462395 2.550358 2.394372 13 H 3.920244 3.676742 4.819838 4.445585 3.481050 14 H 3.164789 3.469772 3.754658 4.192228 3.806388 15 H 3.472884 2.475137 4.250688 2.709177 2.351241 16 H 2.768984 2.303503 3.138548 2.349713 2.954955 11 12 13 14 15 11 C 0.000000 12 C 1.380605 0.000000 13 H 1.088536 2.135096 0.000000 14 H 1.097520 2.159168 1.851664 0.000000 15 H 2.137571 1.102660 2.439903 3.109869 0.000000 16 H 2.168362 1.098130 3.081636 2.520527 1.868688 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535583 -1.356214 0.547338 2 6 0 1.340644 -0.576395 -0.255808 3 1 0 0.513550 -2.446150 0.415881 4 1 0 0.194520 -0.978842 1.521899 5 1 0 1.991114 -1.057678 -1.003824 6 6 0 1.172930 0.814646 -0.311732 7 6 0 0.242941 1.457093 0.481294 8 1 0 1.663679 1.366481 -1.129630 9 1 0 -0.020940 2.505219 0.280558 10 1 0 0.024841 1.122384 1.508624 11 6 0 -1.368021 -0.835448 -0.322857 12 6 0 -1.559161 0.524851 -0.184571 13 1 0 -1.912588 -1.517551 0.327598 14 1 0 -1.015912 -1.259738 -1.271828 15 1 0 -2.158174 0.885997 0.667848 16 1 0 -1.469592 1.208677 -1.039116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3831471 3.8007656 2.4352790 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0319732990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996084 -0.004258 0.008384 -0.087910 Ang= -10.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113311796427 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055961 0.003710362 -0.004871208 2 6 -0.001998420 -0.001915056 0.002883108 3 1 -0.000098705 -0.000644603 -0.001551479 4 1 -0.001027755 -0.002406347 0.002894485 5 1 0.000588175 0.000277683 0.000399628 6 6 0.003174866 -0.004854460 0.000104324 7 6 0.001421423 0.004239281 -0.007108867 8 1 -0.000208048 0.000068163 -0.000616144 9 1 0.000479849 0.000573779 -0.001355251 10 1 -0.001352846 0.000906612 0.002469132 11 6 0.012109621 0.004314586 0.003979930 12 6 -0.007939134 -0.002277559 0.003015606 13 1 -0.006034758 -0.004717942 -0.004877686 14 1 -0.000044569 0.000222563 0.002484527 15 1 0.001676751 0.002813180 -0.000110912 16 1 -0.000802412 -0.000310243 0.002260806 ------------------------------------------------------------------- Cartesian Forces: Max 0.012109621 RMS 0.003389816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037793429 RMS 0.007154620 Search for a saddle point. Step number 16 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30359 -0.00888 0.01120 0.01625 0.02190 Eigenvalues --- 0.02564 0.03091 0.03912 0.04408 0.05178 Eigenvalues --- 0.05548 0.07307 0.07537 0.09390 0.09530 Eigenvalues --- 0.10817 0.11209 0.11630 0.12020 0.12412 Eigenvalues --- 0.13202 0.15424 0.17544 0.22803 0.28953 Eigenvalues --- 0.31458 0.32298 0.33397 0.33930 0.34871 Eigenvalues --- 0.35318 0.35875 0.37436 0.37677 0.40641 Eigenvalues --- 0.45605 0.46353 0.67690 0.78722 0.86932 Eigenvalues --- 1.14666 1.82693 Eigenvectors required to have negative eigenvalues: A20 R11 D13 R5 A7 1 -0.50320 0.31969 0.25038 -0.24328 -0.23206 R7 A5 A8 D4 D17 1 0.21707 -0.20714 -0.19627 -0.19164 0.17997 RFO step: Lambda0=4.065711500D-03 Lambda=-9.83301874D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.596 Iteration 1 RMS(Cart)= 0.07488269 RMS(Int)= 0.01169987 Iteration 2 RMS(Cart)= 0.02019496 RMS(Int)= 0.00147201 Iteration 3 RMS(Cart)= 0.00005875 RMS(Int)= 0.00147171 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00147171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60569 0.00046 0.00000 0.01681 0.01681 2.62250 R2 2.07503 -0.00011 0.00000 -0.00239 -0.00239 2.07264 R3 2.07741 -0.00306 0.00000 0.00043 0.00043 2.07784 R4 2.08236 -0.00004 0.00000 0.00002 0.00002 2.08238 R5 2.64983 0.00313 0.00000 -0.02533 -0.02533 2.62450 R6 4.68883 0.00655 0.00000 -0.27322 -0.27322 4.41561 R7 2.60926 -0.00469 0.00000 0.01719 0.01719 2.62645 R8 2.08240 -0.00014 0.00000 -0.00296 -0.00296 2.07944 R9 2.07741 0.00016 0.00000 0.00398 0.00398 2.08138 R10 2.08299 -0.00168 0.00000 -0.00253 -0.00253 2.08047 R11 2.60897 -0.00717 0.00000 0.01112 0.01112 2.62009 R12 2.05703 0.00718 0.00000 0.00853 0.00853 2.06557 R13 2.07401 0.00120 0.00000 0.00350 0.00350 2.07752 R14 2.08373 -0.00178 0.00000 0.00562 0.00562 2.08934 R15 2.07516 0.00038 0.00000 0.00282 0.00282 2.07798 A1 2.09827 -0.00086 0.00000 -0.00829 -0.00834 2.08993 A2 2.09828 -0.00289 0.00000 -0.00341 -0.00347 2.09482 A3 2.02711 0.00343 0.00000 0.00567 0.00561 2.03272 A4 2.08636 -0.00390 0.00000 -0.01043 -0.01128 2.07508 A5 2.11114 0.00797 0.00000 0.01043 0.00961 2.12076 A6 2.06781 -0.00295 0.00000 0.01313 0.01235 2.08016 A7 1.33073 0.00764 0.00000 0.07151 0.07151 1.40223 A8 2.11674 0.00538 0.00000 -0.00553 -0.00726 2.10947 A9 2.06362 -0.00260 0.00000 0.03033 0.02864 2.09226 A10 2.08660 -0.00196 0.00000 -0.00639 -0.00818 2.07842 A11 2.09488 -0.00011 0.00000 -0.00729 -0.00768 2.08719 A12 2.12618 -0.00055 0.00000 0.01467 0.01428 2.14047 A13 1.99567 0.00077 0.00000 -0.02703 -0.02746 1.96820 A14 2.08093 0.00423 0.00000 -0.00038 -0.00039 2.08054 A15 2.10822 -0.00383 0.00000 -0.01581 -0.01581 2.09242 A16 2.02075 -0.00244 0.00000 0.01361 0.01359 2.03434 A17 2.06616 0.00450 0.00000 -0.01478 -0.02017 2.04598 A18 2.12272 -0.00357 0.00000 -0.00527 -0.01059 2.11213 A19 2.02855 -0.00115 0.00000 -0.04973 -0.05609 1.97246 A20 1.29400 0.03779 0.00000 0.04220 0.04220 1.33620 D1 -0.04150 0.00521 0.00000 -0.02735 -0.02715 -0.06865 D2 2.89504 0.01124 0.00000 0.04861 0.04835 2.94339 D3 2.72243 0.00493 0.00000 -0.04453 -0.04427 2.67816 D4 -0.62422 0.01095 0.00000 0.03143 0.03123 -0.59299 D5 2.14792 0.01520 0.00000 -0.02956 -0.02952 2.11841 D6 -1.35653 0.01410 0.00000 -0.04889 -0.04894 -1.40546 D7 0.05565 0.00152 0.00000 0.00773 0.00804 0.06370 D8 -2.89247 -0.00306 0.00000 -0.10024 -0.10110 -2.99357 D9 2.99432 0.00735 0.00000 0.08019 0.08105 3.07537 D10 0.04620 0.00277 0.00000 -0.02778 -0.02809 0.01811 D11 -0.96137 0.00593 0.00000 0.02764 0.02764 -0.93373 D12 -2.92093 -0.00375 0.00000 -0.00102 -0.00042 -2.92134 D13 0.62594 -0.00426 0.00000 0.06246 0.06291 0.68886 D14 0.02469 0.00083 0.00000 0.11233 0.11188 0.13658 D15 -2.71162 0.00033 0.00000 0.17582 0.17521 -2.53641 D16 0.13701 0.00382 0.00000 -0.05328 -0.05180 0.08521 D17 -2.60852 0.00468 0.00000 0.15891 0.15739 -2.45112 D18 2.85989 -0.00227 0.00000 -0.05703 -0.05551 2.80438 D19 0.11436 -0.00141 0.00000 0.15517 0.15369 0.26805 D20 -1.55754 -0.00708 0.00000 0.00417 0.00414 -1.55340 D21 1.98237 -0.00086 0.00000 0.01444 0.01448 1.99685 Item Value Threshold Converged? Maximum Force 0.037793 0.000450 NO RMS Force 0.007155 0.000300 NO Maximum Displacement 0.277005 0.001800 NO RMS Displacement 0.070325 0.001200 NO Predicted change in Energy=-1.876494D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152212 -1.460737 -0.000880 2 6 0 -0.475223 -0.250326 -0.050737 3 1 0 -2.242762 -1.469869 0.115600 4 1 0 -0.698135 -2.363357 -0.434575 5 1 0 -1.056473 0.685767 -0.037685 6 6 0 0.909483 -0.188957 0.036802 7 6 0 1.671879 -1.349199 0.102382 8 1 0 1.409845 0.786152 0.135101 9 1 0 2.736075 -1.285725 0.379125 10 1 0 1.438500 -2.247344 -0.490008 11 6 0 -0.418663 -2.148365 1.876906 12 6 0 0.967309 -2.177169 1.852270 13 1 0 -0.973554 -3.084122 1.770993 14 1 0 -0.940551 -1.321608 2.379626 15 1 0 1.449379 -3.149651 1.641769 16 1 0 1.559330 -1.540729 2.525785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387766 0.000000 3 H 1.096791 2.153868 0.000000 4 H 1.099545 2.159148 1.867320 0.000000 5 H 2.148953 1.101949 2.465268 3.095656 0.000000 6 C 2.422690 1.388827 3.403468 2.744931 2.153062 7 C 2.828178 2.416819 3.916523 2.633213 3.406554 8 H 3.410445 2.159237 4.293198 3.832430 2.474401 9 H 3.910730 3.401363 4.989206 3.690149 4.294641 10 H 2.751324 2.800602 3.810894 2.140500 3.877193 11 C 2.130025 2.705838 2.624860 2.338220 3.479190 12 C 2.905135 3.068397 3.717641 2.835143 3.982967 13 H 2.409737 3.405501 2.637618 2.336641 4.182136 14 H 2.393944 2.696450 2.616018 3.010604 3.144262 15 H 3.509843 3.869723 4.333909 3.088897 4.879579 16 H 3.707141 3.527466 4.502212 3.812690 4.286151 6 7 8 9 10 6 C 0.000000 7 C 1.389860 0.000000 8 H 1.100392 2.151617 0.000000 9 H 2.157898 1.101421 2.472066 0.000000 10 H 2.189599 1.100935 3.097367 1.834068 0.000000 11 C 2.998205 2.856216 3.871527 3.597203 3.010172 12 C 2.693001 2.060112 3.453372 2.468474 2.390233 13 H 3.864613 3.576666 4.830710 4.351193 3.410327 14 H 3.192859 3.465746 3.873617 4.185795 3.840791 15 H 3.410736 2.379254 4.214518 2.593083 2.314898 16 H 2.905964 2.433564 3.339475 2.461282 3.099825 11 12 13 14 15 11 C 0.000000 12 C 1.386491 0.000000 13 H 1.093052 2.143857 0.000000 14 H 1.099374 2.156391 1.864935 0.000000 15 H 2.132474 1.105633 2.427261 3.098055 0.000000 16 H 2.168576 1.099621 3.060600 2.513719 1.839077 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745253 -1.275524 0.519081 2 6 0 1.412894 -0.344655 -0.264265 3 1 0 0.957881 -2.344250 0.394317 4 1 0 0.306910 -0.972094 1.480739 5 1 0 2.196287 -0.694617 -0.955722 6 6 0 1.015609 0.985408 -0.308276 7 6 0 -0.022754 1.446249 0.492434 8 1 0 1.471111 1.669637 -1.039859 9 1 0 -0.460265 2.438196 0.298131 10 1 0 -0.161432 1.115876 1.533434 11 6 0 -1.204551 -1.029558 -0.302364 12 6 0 -1.586485 0.299601 -0.203268 13 1 0 -1.613304 -1.756090 0.404626 14 1 0 -0.846165 -1.426389 -1.262940 15 1 0 -2.232353 0.578061 0.649808 16 1 0 -1.778461 0.902537 -1.102590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4112725 3.8701674 2.4613944 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2763478447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996703 -0.003237 0.000978 -0.081065 Ang= -9.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113454875628 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007923063 -0.006425555 0.010876167 2 6 0.001803287 0.005421653 -0.001784796 3 1 -0.000124655 -0.001321628 0.000180383 4 1 -0.002419228 -0.001185410 -0.002882110 5 1 0.000702711 0.000632432 0.002016235 6 6 -0.003909194 0.000985141 -0.008703357 7 6 0.003522503 -0.009293175 0.018293812 8 1 -0.001225027 0.000794422 0.002650651 9 1 0.000936082 0.002413038 -0.002563092 10 1 -0.004039392 0.001076210 0.000232175 11 6 -0.011864232 0.011644317 -0.009565008 12 6 0.013558124 -0.004726916 -0.009340769 13 1 -0.003858448 -0.002878576 -0.000797061 14 1 -0.000250781 -0.002112354 0.003625037 15 1 0.000602614 0.000284857 0.000850660 16 1 -0.001357426 0.004691546 -0.003088925 ------------------------------------------------------------------- Cartesian Forces: Max 0.018293812 RMS 0.005743089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058394448 RMS 0.011735517 Search for a saddle point. Step number 17 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.42835 -0.00318 0.00987 0.01891 0.02433 Eigenvalues --- 0.03001 0.03316 0.04061 0.04640 0.05260 Eigenvalues --- 0.05472 0.07191 0.08497 0.09477 0.09943 Eigenvalues --- 0.10907 0.11302 0.11678 0.12344 0.12594 Eigenvalues --- 0.15305 0.16753 0.17728 0.25230 0.28945 Eigenvalues --- 0.31459 0.32384 0.33838 0.34126 0.34899 Eigenvalues --- 0.35348 0.35891 0.37452 0.37880 0.41972 Eigenvalues --- 0.46329 0.46580 0.68020 0.78675 0.87466 Eigenvalues --- 1.14532 1.86595 Eigenvectors required to have negative eigenvalues: A20 D13 D15 R11 R5 1 0.43556 -0.32024 -0.30335 -0.29543 0.23445 R6 R7 A7 D4 D17 1 0.22801 -0.20903 0.19223 0.18724 -0.18651 RFO step: Lambda0=5.867371986D-03 Lambda=-9.53205305D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.951 Iteration 1 RMS(Cart)= 0.14353710 RMS(Int)= 0.01669538 Iteration 2 RMS(Cart)= 0.02631320 RMS(Int)= 0.00095723 Iteration 3 RMS(Cart)= 0.00044257 RMS(Int)= 0.00086468 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00086468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62250 0.00033 0.00000 -0.01484 -0.01484 2.60766 R2 2.07264 0.00015 0.00000 0.00574 0.00574 2.07837 R3 2.07784 0.00136 0.00000 0.02164 0.02164 2.09948 R4 2.08238 0.00019 0.00000 -0.00126 -0.00126 2.08112 R5 2.62450 -0.00425 0.00000 0.02308 0.02308 2.64758 R6 4.41561 -0.01904 0.00000 -0.20652 -0.20652 4.20910 R7 2.62645 0.00583 0.00000 -0.01683 -0.01683 2.60963 R8 2.07944 0.00038 0.00000 0.00338 0.00338 2.08282 R9 2.08138 0.00040 0.00000 0.00210 0.00210 2.08348 R10 2.08047 -0.00015 0.00000 -0.00620 -0.00620 2.07426 R11 2.62009 0.01300 0.00000 -0.02671 -0.02671 2.59338 R12 2.06557 0.00703 0.00000 0.07753 0.07753 2.14310 R13 2.07752 0.00019 0.00000 -0.01059 -0.01059 2.06693 R14 2.08934 -0.00015 0.00000 -0.01006 -0.01006 2.07928 R15 2.07798 0.00009 0.00000 0.00059 0.00059 2.07857 A1 2.08993 0.00589 0.00000 0.02996 0.02822 2.11815 A2 2.09482 0.00075 0.00000 0.08181 0.07971 2.17453 A3 2.03272 -0.00645 0.00000 -0.07392 -0.07635 1.95637 A4 2.07508 0.00856 0.00000 0.02115 0.02038 2.09547 A5 2.12076 -0.01304 0.00000 0.00182 0.00103 2.12178 A6 2.08016 0.00377 0.00000 -0.01472 -0.01554 2.06463 A7 1.40223 -0.02271 0.00000 0.03849 0.03849 1.44073 A8 2.10947 -0.00455 0.00000 0.02853 0.02798 2.13745 A9 2.09226 0.00112 0.00000 -0.01485 -0.01540 2.07686 A10 2.07842 0.00283 0.00000 -0.00921 -0.00976 2.06866 A11 2.08719 -0.00093 0.00000 0.00439 0.00343 2.09062 A12 2.14047 -0.00407 0.00000 0.01194 0.01098 2.15144 A13 1.96820 0.00376 0.00000 0.01575 0.01473 1.98293 A14 2.08054 0.00618 0.00000 -0.01218 -0.01282 2.06772 A15 2.09242 0.00121 0.00000 0.07450 0.07413 2.16655 A16 2.03434 -0.00394 0.00000 -0.03901 -0.03987 1.99448 A17 2.04598 0.00269 0.00000 0.04288 0.04238 2.08837 A18 2.11213 -0.00237 0.00000 -0.02582 -0.02632 2.08581 A19 1.97246 0.00137 0.00000 0.01634 0.01577 1.98823 A20 1.33620 -0.05839 0.00000 0.08601 0.08601 1.42221 D1 -0.06865 -0.00810 0.00000 -0.05939 -0.06100 -0.12965 D2 2.94339 -0.01414 0.00000 0.01357 0.01272 2.95611 D3 2.67816 -0.00900 0.00000 0.03286 0.03371 2.71187 D4 -0.59299 -0.01503 0.00000 0.10582 0.10743 -0.48556 D5 2.11841 -0.02379 0.00000 -0.06200 -0.05984 2.05856 D6 -1.40546 -0.02201 0.00000 0.04869 0.04654 -1.35893 D7 0.06370 -0.00904 0.00000 -0.21415 -0.21383 -0.15014 D8 -2.99357 -0.00092 0.00000 -0.27572 -0.27530 3.01431 D9 3.07537 -0.01475 0.00000 -0.13838 -0.13879 2.93658 D10 0.01811 -0.00663 0.00000 -0.19995 -0.20027 -0.18216 D11 -0.93373 0.00801 0.00000 0.15362 0.15362 -0.78012 D12 -2.92134 0.00072 0.00000 0.06625 0.06635 -2.85499 D13 0.68886 0.00286 0.00000 -0.01894 -0.01915 0.66971 D14 0.13658 -0.00741 0.00000 0.12706 0.12727 0.26384 D15 -2.53641 -0.00527 0.00000 0.04187 0.04177 -2.49464 D16 0.08521 -0.00514 0.00000 -0.21192 -0.21241 -0.12720 D17 -2.45112 -0.00869 0.00000 -0.27804 -0.27877 -2.72990 D18 2.80438 0.00304 0.00000 -0.15977 -0.15904 2.64534 D19 0.26805 -0.00051 0.00000 -0.22589 -0.22540 0.04265 D20 -1.55340 0.01884 0.00000 -0.05740 -0.05854 -1.61194 D21 1.99685 0.00981 0.00000 -0.13463 -0.13349 1.86336 Item Value Threshold Converged? Maximum Force 0.058394 0.000450 NO RMS Force 0.011736 0.000300 NO Maximum Displacement 0.433672 0.001800 NO RMS Displacement 0.148582 0.001200 NO Predicted change in Energy=-4.228297D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157897 -1.424478 0.009425 2 6 0 -0.451193 -0.240382 0.060881 3 1 0 -2.237607 -1.456106 0.216415 4 1 0 -0.800605 -2.351119 -0.488570 5 1 0 -0.983725 0.714653 0.191804 6 6 0 0.948982 -0.219330 0.016366 7 6 0 1.710493 -1.368743 0.093734 8 1 0 1.466502 0.750627 -0.062152 9 1 0 2.785893 -1.298586 0.326484 10 1 0 1.425404 -2.313414 -0.387060 11 6 0 -0.425137 -2.178865 1.819830 12 6 0 0.945758 -2.139143 1.869200 13 1 0 -0.929128 -3.166168 1.580319 14 1 0 -1.078153 -1.446076 2.302455 15 1 0 1.520424 -3.074724 1.797644 16 1 0 1.444217 -1.353386 2.455697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379914 0.000000 3 H 1.099826 2.166438 0.000000 4 H 1.110999 2.208890 1.833855 0.000000 5 H 2.153945 1.101282 2.506994 3.145695 0.000000 6 C 2.427215 1.401040 3.424030 2.803665 2.153708 7 C 2.870170 2.438681 3.950972 2.758578 3.407194 8 H 3.409351 2.162125 4.320612 3.865544 2.463615 9 H 3.958517 3.416001 5.027174 3.825585 4.275662 10 H 2.760589 2.831912 3.810093 2.228642 3.912566 11 C 2.093705 2.617689 2.525543 2.345071 3.366739 12 C 2.897390 2.970990 3.651308 2.941734 3.831541 13 H 2.356591 3.331266 2.548855 2.227358 4.122101 14 H 2.294518 2.621342 2.386629 2.947195 3.022005 15 H 3.618625 3.864857 4.386686 3.337298 4.817558 16 H 3.572156 3.250616 4.310541 3.834502 3.911125 6 7 8 9 10 6 C 0.000000 7 C 1.380955 0.000000 8 H 1.102183 2.139056 0.000000 9 H 2.152954 1.102533 2.468016 0.000000 10 H 2.185159 1.097653 3.081493 1.841181 0.000000 11 C 2.996741 2.862974 3.962584 3.649066 2.883222 12 C 2.668086 2.081013 3.514550 2.544131 2.313254 13 H 3.828459 3.522537 4.876272 4.342965 3.184587 14 H 3.292474 3.558227 4.110005 4.342473 3.775390 15 H 3.413616 2.418638 4.253829 2.630663 2.315504 16 H 2.735266 2.376975 3.281300 2.517269 3.000546 11 12 13 14 15 11 C 0.000000 12 C 1.372358 0.000000 13 H 1.134081 2.157181 0.000000 14 H 1.093772 2.182720 1.871471 0.000000 15 H 2.142023 1.100307 2.460874 3.108044 0.000000 16 H 2.140146 1.099933 3.112111 2.528720 1.844410 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.336077 -1.446646 0.517483 2 6 0 1.180165 -0.740118 -0.314681 3 1 0 0.137769 -2.516497 0.357138 4 1 0 0.018383 -1.109568 1.527319 5 1 0 1.765826 -1.267975 -1.083571 6 6 0 1.268706 0.656851 -0.255094 7 6 0 0.405763 1.422646 0.503803 8 1 0 2.041354 1.169135 -0.851238 9 1 0 0.329099 2.506890 0.319102 10 1 0 0.043600 1.118688 1.494404 11 6 0 -1.434696 -0.636233 -0.251409 12 6 0 -1.398159 0.735460 -0.273535 13 1 0 -2.000539 -1.148541 0.587342 14 1 0 -1.255890 -1.269139 -1.125363 15 1 0 -2.009315 1.307916 0.440227 16 1 0 -1.217424 1.257334 -1.224764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3248709 4.0078402 2.4873150 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5405895328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988504 0.003611 0.005472 0.151055 Ang= 17.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.117682130609 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000900512 -0.012047080 0.007888638 2 6 0.010121696 0.001871861 -0.016754150 3 1 -0.000720174 0.003868836 -0.002333864 4 1 0.002043462 0.009798956 -0.001311987 5 1 -0.000183501 -0.000437397 0.001760222 6 6 -0.008691737 0.005924290 -0.010608426 7 6 0.001042366 -0.008276722 0.009051647 8 1 -0.001294965 0.001345840 0.008688122 9 1 -0.000807002 0.001476089 -0.002892099 10 1 -0.003129841 -0.000544696 -0.002583550 11 6 -0.026703698 -0.023708667 -0.011316153 12 6 0.015706634 0.003669459 0.006299358 13 1 0.008162106 0.015086188 0.007819746 14 1 0.002350216 0.001257505 0.007802250 15 1 0.000542152 -0.000564510 -0.002654382 16 1 0.000661774 0.001280050 0.001144629 ------------------------------------------------------------------- Cartesian Forces: Max 0.026703698 RMS 0.008341806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023282117 RMS 0.007331952 Search for a saddle point. Step number 18 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.42945 -0.00047 0.01225 0.02151 0.02500 Eigenvalues --- 0.03055 0.03350 0.04111 0.04650 0.05400 Eigenvalues --- 0.05610 0.07233 0.08546 0.09618 0.10004 Eigenvalues --- 0.10995 0.11296 0.11753 0.12381 0.12591 Eigenvalues --- 0.15399 0.16708 0.17695 0.25050 0.29360 Eigenvalues --- 0.31462 0.32458 0.34063 0.34114 0.35031 Eigenvalues --- 0.35431 0.35899 0.37452 0.37897 0.42052 Eigenvalues --- 0.46410 0.47317 0.69275 0.78685 0.87705 Eigenvalues --- 1.14504 1.86924 Eigenvectors required to have negative eigenvalues: A20 D13 D15 R11 R5 1 -0.43987 0.32141 0.30320 0.29228 -0.23295 R6 R7 A7 D17 D4 1 -0.22532 0.20835 -0.19726 0.19299 -0.19026 RFO step: Lambda0=1.414029815D-08 Lambda=-1.14955070D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.08893658 RMS(Int)= 0.00648258 Iteration 2 RMS(Cart)= 0.00828878 RMS(Int)= 0.00022663 Iteration 3 RMS(Cart)= 0.00005023 RMS(Int)= 0.00022460 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60766 -0.00084 0.00000 -0.00281 -0.00281 2.60485 R2 2.07837 0.00016 0.00000 -0.00030 -0.00030 2.07807 R3 2.09948 -0.00829 0.00000 -0.00937 -0.00937 2.09012 R4 2.08112 -0.00008 0.00000 0.00211 0.00211 2.08324 R5 2.64758 -0.01293 0.00000 -0.01155 -0.01155 2.63603 R6 4.20910 0.00950 0.00000 -0.22412 -0.22412 3.98497 R7 2.60963 0.00472 0.00000 0.01203 0.01203 2.62166 R8 2.08282 -0.00004 0.00000 -0.00215 -0.00215 2.08068 R9 2.08348 -0.00130 0.00000 -0.00323 -0.00323 2.08025 R10 2.07426 0.00241 0.00000 0.00690 0.00690 2.08117 R11 2.59338 0.01719 0.00000 0.03811 0.03811 2.63149 R12 2.14310 -0.01877 0.00000 -0.06032 -0.06032 2.08279 R13 2.06693 0.00288 0.00000 0.00325 0.00325 2.07018 R14 2.07928 0.00094 0.00000 0.00405 0.00405 2.08333 R15 2.07857 0.00182 0.00000 -0.00285 -0.00285 2.07573 A1 2.11815 0.00141 0.00000 -0.01389 -0.01393 2.10422 A2 2.17453 -0.01138 0.00000 0.00200 0.00197 2.17650 A3 1.95637 0.00836 0.00000 0.01539 0.01537 1.97174 A4 2.09547 0.00394 0.00000 -0.01787 -0.01854 2.07693 A5 2.12178 -0.00909 0.00000 0.00852 0.00782 2.12961 A6 2.06463 0.00492 0.00000 0.00601 0.00528 2.06991 A7 1.44073 0.02328 0.00000 0.11848 0.11848 1.55921 A8 2.13745 -0.01145 0.00000 -0.02394 -0.02406 2.11339 A9 2.07686 0.00394 0.00000 0.00392 0.00381 2.08067 A10 2.06866 0.00743 0.00000 0.01947 0.01935 2.08801 A11 2.09062 -0.00015 0.00000 -0.00344 -0.00391 2.08671 A12 2.15144 -0.00411 0.00000 -0.02294 -0.02342 2.12803 A13 1.98293 0.00288 0.00000 0.00898 0.00846 1.99139 A14 2.06772 0.00581 0.00000 -0.00533 -0.00531 2.06241 A15 2.16655 -0.00744 0.00000 -0.05017 -0.05018 2.11637 A16 1.99448 0.00002 0.00000 0.05750 0.05754 2.05202 A17 2.08837 0.00035 0.00000 -0.02157 -0.02156 2.06681 A18 2.08581 0.00005 0.00000 0.00188 0.00189 2.08770 A19 1.98823 0.00050 0.00000 0.02460 0.02461 2.01284 A20 1.42221 0.02267 0.00000 0.09710 0.09710 1.51931 D1 -0.12965 0.00524 0.00000 0.06314 0.06292 -0.06673 D2 2.95611 0.00037 0.00000 -0.00790 -0.00761 2.94850 D3 2.71187 -0.00021 0.00000 0.08054 0.08026 2.79212 D4 -0.48556 -0.00508 0.00000 0.00951 0.00973 -0.47583 D5 2.05856 0.00392 0.00000 -0.03408 -0.03416 2.02440 D6 -1.35893 -0.00178 0.00000 -0.02232 -0.02224 -1.38117 D7 -0.15014 0.00376 0.00000 0.00310 0.00338 -0.14675 D8 3.01431 0.00749 0.00000 0.03143 0.03158 3.04589 D9 2.93658 -0.00104 0.00000 -0.06746 -0.06761 2.86896 D10 -0.18216 0.00268 0.00000 -0.03914 -0.03942 -0.22158 D11 -0.78012 0.00134 0.00000 0.06843 0.06843 -0.71169 D12 -2.85499 -0.00104 0.00000 -0.02020 -0.02005 -2.87504 D13 0.66971 0.00269 0.00000 0.03285 0.03282 0.70253 D14 0.26384 -0.00480 0.00000 -0.04859 -0.04856 0.21528 D15 -2.49464 -0.00107 0.00000 0.00446 0.00431 -2.49033 D16 -0.12720 0.00479 0.00000 -0.16340 -0.16333 -0.29053 D17 -2.72990 0.00279 0.00000 -0.18089 -0.18082 -2.91072 D18 2.64534 -0.00030 0.00000 -0.14457 -0.14463 2.50071 D19 0.04265 -0.00230 0.00000 -0.16206 -0.16212 -0.11947 D20 -1.61194 0.00217 0.00000 0.02848 0.02861 -1.58333 D21 1.86336 0.00848 0.00000 0.03239 0.03226 1.89562 Item Value Threshold Converged? Maximum Force 0.023282 0.000450 NO RMS Force 0.007332 0.000300 NO Maximum Displacement 0.300520 0.001800 NO RMS Displacement 0.086253 0.001200 NO Predicted change in Energy=-5.173435D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165197 -1.380150 -0.008172 2 6 0 -0.437826 -0.209268 -0.002944 3 1 0 -2.245974 -1.367934 0.194396 4 1 0 -0.819019 -2.334574 -0.446994 5 1 0 -0.965786 0.747222 0.144279 6 6 0 0.956843 -0.204888 -0.029468 7 6 0 1.679699 -1.380605 0.111353 8 1 0 1.489670 0.754767 -0.115834 9 1 0 2.755558 -1.332632 0.339466 10 1 0 1.363277 -2.319885 -0.368754 11 6 0 -0.427792 -2.254017 1.847093 12 6 0 0.958035 -2.130615 1.905260 13 1 0 -0.850607 -3.201438 1.475089 14 1 0 -1.081664 -1.605104 2.439933 15 1 0 1.569090 -3.046624 1.851107 16 1 0 1.405920 -1.299492 2.466664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378427 0.000000 3 H 1.099665 2.156583 0.000000 4 H 1.106042 2.204408 1.839015 0.000000 5 H 2.142129 1.102402 2.472909 3.141435 0.000000 6 C 2.425849 1.394929 3.414796 2.804206 2.152488 7 C 2.847406 2.422604 3.926572 2.732288 3.395192 8 H 3.408486 2.158089 4.307800 3.870883 2.469206 9 H 3.936423 3.402484 5.003761 3.794734 4.267587 10 H 2.721452 2.798660 3.774923 2.183747 3.885214 11 C 2.179315 2.757488 2.611960 2.328601 3.492342 12 C 2.955085 3.046514 3.711389 2.955100 3.883824 13 H 2.369835 3.362744 2.636088 2.108757 4.168481 14 H 2.459837 2.886267 2.540532 2.989224 3.288905 15 H 3.702753 3.939012 4.485244 3.389889 4.871563 16 H 3.569588 3.269090 4.301653 3.809350 3.899679 6 7 8 9 10 6 C 0.000000 7 C 1.387322 0.000000 8 H 1.101046 2.155815 0.000000 9 H 2.154831 1.100822 2.483346 0.000000 10 H 2.180256 1.101305 3.087625 1.847888 0.000000 11 C 3.104452 2.866559 4.072164 3.640825 2.849955 12 C 2.729762 2.073986 3.562708 2.513878 2.317582 13 H 3.809183 3.402596 4.864102 4.217405 3.013001 14 H 3.494862 3.619090 4.325817 4.382976 3.791751 15 H 3.462206 2.411348 4.280857 2.574982 2.344844 16 H 2.762336 2.372556 3.300952 2.519443 3.013738 11 12 13 14 15 11 C 0.000000 12 C 1.392525 0.000000 13 H 1.102164 2.145435 0.000000 14 H 1.095489 2.173110 1.879519 0.000000 15 H 2.148437 1.102449 2.453628 3.074280 0.000000 16 H 2.158121 1.098427 3.113283 2.506430 1.859572 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.555502 -1.400939 0.479653 2 6 0 1.319586 -0.568526 -0.309856 3 1 0 0.522376 -2.482470 0.283547 4 1 0 0.148851 -1.129467 1.471755 5 1 0 1.947190 -1.010221 -1.101252 6 6 0 1.213321 0.820561 -0.239346 7 6 0 0.211282 1.425467 0.505413 8 1 0 1.908420 1.443048 -0.823854 9 1 0 -0.011806 2.492246 0.350420 10 1 0 -0.095129 1.040526 1.490708 11 6 0 -1.425231 -0.815008 -0.215184 12 6 0 -1.504775 0.573306 -0.288559 13 1 0 -1.802881 -1.310448 0.694038 14 1 0 -1.315214 -1.426571 -1.117395 15 1 0 -2.175882 1.098107 0.411150 16 1 0 -1.344033 1.076084 -1.251844 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3900746 3.8012018 2.4098848 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8797336778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998017 -0.004535 -0.003094 -0.062706 Ang= -7.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.116370258807 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321651 -0.005849167 0.009956970 2 6 -0.003399780 -0.003690993 -0.006070210 3 1 0.000202547 0.001954382 -0.001158658 4 1 0.001967809 0.007836829 -0.003741389 5 1 0.000552039 0.000520166 -0.000926109 6 6 0.002885939 -0.004254418 -0.005505755 7 6 0.000459709 -0.001156460 0.001236347 8 1 -0.000325821 0.000792925 0.007865067 9 1 0.000216702 0.000999695 -0.002551290 10 1 -0.002049061 0.000536970 -0.000080103 11 6 0.012125787 -0.001011749 -0.006353101 12 6 -0.011441366 0.000405095 0.003703136 13 1 -0.001652982 -0.000464967 0.007207958 14 1 -0.000554502 0.001220720 -0.002423815 15 1 0.001189755 0.002416003 -0.004147238 16 1 0.000144875 -0.000255030 0.002988190 ------------------------------------------------------------------- Cartesian Forces: Max 0.012125787 RMS 0.004196023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013361557 RMS 0.004632682 Search for a saddle point. Step number 19 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.42916 -0.00280 0.01311 0.02148 0.02480 Eigenvalues --- 0.03176 0.03414 0.04111 0.04635 0.05383 Eigenvalues --- 0.06154 0.07337 0.08552 0.09685 0.10672 Eigenvalues --- 0.11011 0.11309 0.11733 0.12358 0.12583 Eigenvalues --- 0.15428 0.16706 0.17700 0.25176 0.29549 Eigenvalues --- 0.31467 0.32636 0.34102 0.34152 0.35093 Eigenvalues --- 0.35526 0.35906 0.37454 0.37897 0.42051 Eigenvalues --- 0.46620 0.47964 0.70397 0.78796 0.87811 Eigenvalues --- 1.15753 1.87481 Eigenvectors required to have negative eigenvalues: A20 D13 D15 R11 R5 1 0.43875 -0.32064 -0.30255 -0.29280 0.23308 R6 R7 A7 D17 D4 1 0.22819 -0.20849 0.19580 -0.19075 0.18914 RFO step: Lambda0=3.954340788D-06 Lambda=-6.28133407D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.565 Iteration 1 RMS(Cart)= 0.08438175 RMS(Int)= 0.00876159 Iteration 2 RMS(Cart)= 0.02362851 RMS(Int)= 0.00009298 Iteration 3 RMS(Cart)= 0.00009845 RMS(Int)= 0.00008754 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60485 -0.00621 0.00000 0.00139 0.00139 2.60624 R2 2.07807 -0.00039 0.00000 -0.00073 -0.00073 2.07734 R3 2.09012 -0.00710 0.00000 -0.00894 -0.00894 2.08117 R4 2.08324 0.00006 0.00000 0.00001 0.00001 2.08325 R5 2.63603 0.00116 0.00000 -0.00059 -0.00059 2.63545 R6 3.98497 -0.00006 0.00000 0.26929 0.26929 4.25426 R7 2.62166 -0.00118 0.00000 -0.00389 -0.00389 2.61776 R8 2.08068 -0.00008 0.00000 0.00055 0.00055 2.08122 R9 2.08025 -0.00027 0.00000 -0.00161 -0.00161 2.07864 R10 2.08117 0.00017 0.00000 0.00005 0.00005 2.08121 R11 2.63149 -0.00972 0.00000 0.00528 0.00528 2.63677 R12 2.08279 0.00084 0.00000 -0.01401 -0.01401 2.06878 R13 2.07018 -0.00026 0.00000 0.00534 0.00534 2.07552 R14 2.08333 -0.00114 0.00000 -0.00047 -0.00047 2.08286 R15 2.07573 0.00139 0.00000 -0.00077 -0.00077 2.07495 A1 2.10422 0.00422 0.00000 0.00067 0.00042 2.10464 A2 2.17650 -0.01176 0.00000 -0.02727 -0.02754 2.14896 A3 1.97174 0.00754 0.00000 0.01717 0.01687 1.98861 A4 2.07693 0.00418 0.00000 0.00419 0.00419 2.08112 A5 2.12961 -0.00789 0.00000 -0.00282 -0.00282 2.12679 A6 2.06991 0.00344 0.00000 -0.00169 -0.00169 2.06821 A7 1.55921 -0.01336 0.00000 -0.09079 -0.09079 1.46841 A8 2.11339 -0.00185 0.00000 -0.00016 -0.00028 2.11310 A9 2.08067 0.00051 0.00000 -0.00301 -0.00313 2.07754 A10 2.08801 0.00128 0.00000 0.00189 0.00176 2.08977 A11 2.08671 -0.00041 0.00000 0.00219 0.00219 2.08890 A12 2.12803 -0.00233 0.00000 -0.00735 -0.00735 2.12068 A13 1.99139 0.00179 0.00000 0.00526 0.00526 1.99665 A14 2.06241 0.00966 0.00000 0.01972 0.01960 2.08202 A15 2.11637 -0.00375 0.00000 -0.02125 -0.02135 2.09501 A16 2.05202 -0.00566 0.00000 -0.00784 -0.00797 2.04405 A17 2.06681 0.00352 0.00000 0.00331 0.00318 2.06999 A18 2.08770 -0.00172 0.00000 0.00725 0.00712 2.09482 A19 2.01284 -0.00076 0.00000 0.00292 0.00277 2.01562 A20 1.51931 -0.00506 0.00000 -0.07360 -0.07360 1.44571 D1 -0.06673 0.00196 0.00000 -0.00404 -0.00412 -0.07084 D2 2.94850 -0.00029 0.00000 -0.00713 -0.00721 2.94129 D3 2.79212 0.00322 0.00000 -0.04370 -0.04362 2.74850 D4 -0.47583 0.00097 0.00000 -0.04679 -0.04671 -0.52255 D5 2.02440 -0.00354 0.00000 0.05287 0.05296 2.07736 D6 -1.38117 -0.00255 0.00000 0.01412 0.01404 -1.36713 D7 -0.14675 0.00482 0.00000 0.04403 0.04405 -0.10270 D8 3.04589 0.00608 0.00000 0.07313 0.07311 3.11900 D9 2.86896 0.00262 0.00000 0.04137 0.04139 2.91036 D10 -0.22158 0.00389 0.00000 0.07047 0.07045 -0.15113 D11 -0.71169 0.01251 0.00000 -0.11056 -0.11056 -0.82225 D12 -2.87504 -0.00197 0.00000 -0.00479 -0.00477 -2.87982 D13 0.70253 0.00015 0.00000 -0.00640 -0.00638 0.69615 D14 0.21528 -0.00326 0.00000 -0.03415 -0.03417 0.18111 D15 -2.49033 -0.00115 0.00000 -0.03576 -0.03578 -2.52610 D16 -0.29053 0.00427 0.00000 0.17935 0.17933 -0.11120 D17 -2.91072 0.00230 0.00000 0.15046 0.15038 -2.76034 D18 2.50071 0.00406 0.00000 0.14780 0.14788 2.64859 D19 -0.11947 0.00209 0.00000 0.11891 0.11893 -0.00055 D20 -1.58333 -0.00015 0.00000 0.03662 0.03656 -1.54677 D21 1.89562 -0.00019 0.00000 0.06998 0.07004 1.96566 Item Value Threshold Converged? Maximum Force 0.013362 0.000450 NO RMS Force 0.004633 0.000300 NO Maximum Displacement 0.265266 0.001800 NO RMS Displacement 0.085670 0.001200 NO Predicted change in Energy=-3.308170D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154106 -1.414311 -0.025234 2 6 0 -0.452074 -0.227194 -0.024497 3 1 0 -2.238938 -1.422731 0.152208 4 1 0 -0.767946 -2.341609 -0.476766 5 1 0 -1.000234 0.722495 0.089135 6 6 0 0.942140 -0.196573 -0.010652 7 6 0 1.681513 -1.360179 0.124616 8 1 0 1.455634 0.777484 -0.032433 9 1 0 2.749734 -1.300236 0.380043 10 1 0 1.386853 -2.291678 -0.383726 11 6 0 -0.433753 -2.216885 1.873649 12 6 0 0.960588 -2.165212 1.881248 13 1 0 -0.933515 -3.156065 1.615461 14 1 0 -1.014238 -1.482354 2.447933 15 1 0 1.524079 -3.100409 1.730475 16 1 0 1.478490 -1.389782 2.461014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379164 0.000000 3 H 1.099280 2.157178 0.000000 4 H 1.101309 2.185194 1.844928 0.000000 5 H 2.145390 1.102408 2.477976 3.124570 0.000000 6 C 2.424323 1.394618 3.413098 2.782595 2.151153 7 C 2.840092 2.420347 3.921047 2.706421 3.395668 8 H 3.408043 2.156105 4.304056 3.856226 2.459490 9 H 3.926478 3.400977 4.995374 3.767314 4.270636 10 H 2.711966 2.787972 3.766783 2.157385 3.873890 11 C 2.183756 2.749939 2.617772 2.377328 3.485018 12 C 2.944564 3.063232 3.711849 2.929023 3.923691 13 H 2.402967 3.391096 2.617190 2.251259 4.168615 14 H 2.478053 2.829198 2.602652 3.058241 3.228852 15 H 3.619132 3.903904 4.412009 3.271249 4.866287 16 H 3.621131 3.355063 4.376178 3.818769 4.028846 6 7 8 9 10 6 C 0.000000 7 C 1.385261 0.000000 8 H 1.101335 2.155293 0.000000 9 H 2.153628 1.099969 2.482287 0.000000 10 H 2.174032 1.101329 3.089966 1.850336 0.000000 11 C 3.086313 2.875311 4.021091 3.633964 2.901024 12 C 2.730415 2.062418 3.544955 2.490551 2.308203 13 H 3.862760 3.505167 4.888394 4.305425 3.182455 14 H 3.394891 3.560870 4.166454 4.298467 3.799807 15 H 3.435468 2.373177 4.260350 2.562522 2.267757 16 H 2.796525 2.345388 3.303761 2.440188 2.985692 11 12 13 14 15 11 C 0.000000 12 C 1.395319 0.000000 13 H 1.094752 2.154079 0.000000 14 H 1.098317 2.165032 1.871052 0.000000 15 H 2.152724 1.102202 2.460913 3.094496 0.000000 16 H 2.164664 1.098018 3.106844 2.494480 1.860648 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603755 -1.369130 0.502994 2 6 0 1.346522 -0.522688 -0.293203 3 1 0 0.619244 -2.454927 0.332047 4 1 0 0.212671 -1.077754 1.490432 5 1 0 2.010340 -0.951048 -1.062070 6 6 0 1.172139 0.860593 -0.260299 7 6 0 0.158602 1.435821 0.488569 8 1 0 1.805544 1.494567 -0.900467 9 1 0 -0.119758 2.485446 0.313255 10 1 0 -0.104893 1.056129 1.488234 11 6 0 -1.380728 -0.873821 -0.262045 12 6 0 -1.535935 0.512653 -0.239352 13 1 0 -1.796421 -1.472737 0.554644 14 1 0 -1.185082 -1.389631 -1.211763 15 1 0 -2.165718 0.960296 0.546673 16 1 0 -1.462063 1.089088 -1.170968 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3947387 3.8053431 2.4156720 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9354328214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 -0.000895 -0.000970 -0.020521 Ang= -2.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114032011202 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028533 -0.004287756 0.010210550 2 6 -0.002241899 -0.001198620 -0.004798064 3 1 0.000369082 0.001313134 -0.000919834 4 1 0.001545048 0.003011858 -0.001390707 5 1 0.000363544 0.000251719 -0.000070088 6 6 0.000831108 -0.000667760 -0.004483483 7 6 0.001075274 -0.002958866 0.001195225 8 1 -0.000474312 0.000252562 0.006018817 9 1 0.001094739 0.001047911 -0.002965741 10 1 -0.001270796 0.000386346 -0.001159473 11 6 0.014555383 0.004936505 -0.005085210 12 6 -0.012906234 -0.000579503 0.001090708 13 1 -0.002457286 -0.002127625 0.001969972 14 1 -0.000514395 -0.000454480 -0.002289109 15 1 0.000425474 0.000970093 -0.000215880 16 1 -0.000366197 0.000104483 0.002892319 ------------------------------------------------------------------- Cartesian Forces: Max 0.014555383 RMS 0.003850700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018317108 RMS 0.004630112 Search for a saddle point. Step number 20 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.42870 -0.00469 0.00953 0.01555 0.02380 Eigenvalues --- 0.03045 0.03226 0.03989 0.04607 0.05233 Eigenvalues --- 0.06398 0.07366 0.08571 0.09653 0.10990 Eigenvalues --- 0.11099 0.11485 0.11708 0.12338 0.12570 Eigenvalues --- 0.15526 0.16747 0.17691 0.25465 0.29908 Eigenvalues --- 0.31471 0.32948 0.34103 0.34515 0.35129 Eigenvalues --- 0.35737 0.35916 0.37462 0.37900 0.42043 Eigenvalues --- 0.46813 0.48468 0.72012 0.78931 0.87906 Eigenvalues --- 1.17279 1.87678 Eigenvectors required to have negative eigenvalues: A20 D13 D15 R11 R6 1 0.43838 -0.31927 -0.30495 -0.29097 0.23336 R5 R7 A7 D17 D4 1 0.23289 -0.20833 0.19517 -0.19095 0.18663 RFO step: Lambda0=4.358145475D-06 Lambda=-1.24803912D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.977 Iteration 1 RMS(Cart)= 0.11211481 RMS(Int)= 0.05544510 Iteration 2 RMS(Cart)= 0.06976431 RMS(Int)= 0.00809268 Iteration 3 RMS(Cart)= 0.01175849 RMS(Int)= 0.00378721 Iteration 4 RMS(Cart)= 0.00014611 RMS(Int)= 0.00378452 Iteration 5 RMS(Cart)= 0.00000065 RMS(Int)= 0.00378452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60624 -0.00280 0.00000 0.01690 0.01690 2.62315 R2 2.07734 -0.00052 0.00000 -0.00967 -0.00967 2.06767 R3 2.08117 -0.00359 0.00000 0.02090 0.02090 2.10208 R4 2.08325 0.00003 0.00000 -0.00274 -0.00274 2.08050 R5 2.63545 0.00120 0.00000 0.00581 0.00581 2.64125 R6 4.25426 -0.00246 0.00000 -0.14635 -0.14635 4.10791 R7 2.61776 0.00147 0.00000 0.01715 0.01715 2.63492 R8 2.08122 -0.00012 0.00000 -0.00434 -0.00434 2.07688 R9 2.07864 0.00043 0.00000 -0.00094 -0.00094 2.07770 R10 2.08121 0.00055 0.00000 0.00906 0.00906 2.09027 R11 2.63677 -0.01280 0.00000 -0.09303 -0.09303 2.54374 R12 2.06878 0.00396 0.00000 0.00611 0.00611 2.07489 R13 2.07552 -0.00123 0.00000 -0.00936 -0.00936 2.06616 R14 2.08286 -0.00058 0.00000 0.00440 0.00440 2.08726 R15 2.07495 0.00143 0.00000 0.00900 0.00900 2.08395 A1 2.10464 0.00135 0.00000 -0.06337 -0.06566 2.03898 A2 2.14896 -0.00660 0.00000 -0.08751 -0.09089 2.05807 A3 1.98861 0.00549 0.00000 0.11317 0.10815 2.09675 A4 2.08112 0.00153 0.00000 -0.03491 -0.04519 2.03592 A5 2.12679 -0.00354 0.00000 -0.03728 -0.04831 2.07848 A6 2.06821 0.00195 0.00000 0.04156 0.02861 2.09682 A7 1.46841 -0.01832 0.00000 -0.01471 -0.01471 1.45370 A8 2.11310 0.00064 0.00000 -0.02204 -0.02859 2.08452 A9 2.07754 -0.00063 0.00000 -0.01111 -0.01752 2.06002 A10 2.08977 0.00004 0.00000 0.01842 0.01141 2.10118 A11 2.08890 -0.00066 0.00000 -0.01124 -0.01489 2.07401 A12 2.12068 -0.00218 0.00000 -0.03702 -0.04067 2.08001 A13 1.99665 0.00136 0.00000 -0.01032 -0.01462 1.98203 A14 2.08202 0.00592 0.00000 -0.04433 -0.04648 2.03554 A15 2.09501 -0.00266 0.00000 -0.02860 -0.03043 2.06459 A16 2.04405 -0.00383 0.00000 0.03469 0.03195 2.07599 A17 2.06999 0.00176 0.00000 0.00276 0.00275 2.07274 A18 2.09482 -0.00253 0.00000 0.01117 0.01116 2.10598 A19 2.01562 0.00001 0.00000 -0.01099 -0.01100 2.00462 A20 1.44571 -0.00109 0.00000 -0.11701 -0.11701 1.32870 D1 -0.07084 0.00370 0.00000 0.26973 0.26272 0.19187 D2 2.94129 0.00327 0.00000 -0.00622 -0.00528 2.93601 D3 2.74850 0.00564 0.00000 0.14564 0.14470 2.89320 D4 -0.52255 0.00521 0.00000 -0.13031 -0.12330 -0.64584 D5 2.07736 0.00298 0.00000 0.10486 0.10930 2.18666 D6 -1.36713 0.00429 0.00000 -0.03869 -0.04312 -1.41026 D7 -0.10270 0.00549 0.00000 0.32267 0.32581 0.22311 D8 3.11900 0.00477 0.00000 0.53459 0.53506 -2.62913 D9 2.91036 0.00504 0.00000 0.04326 0.04279 2.95315 D10 -0.15113 0.00432 0.00000 0.25518 0.25204 0.10091 D11 -0.82225 0.01308 0.00000 -0.06355 -0.06355 -0.88580 D12 -2.87982 -0.00345 0.00000 -0.20658 -0.20513 -3.08495 D13 0.69615 0.00017 0.00000 -0.04719 -0.04774 0.64841 D14 0.18111 -0.00275 0.00000 -0.42132 -0.42077 -0.23965 D15 -2.52610 0.00087 0.00000 -0.26193 -0.26338 -2.78948 D16 -0.11120 0.00158 0.00000 0.05120 0.05016 -0.06105 D17 -2.76034 0.00325 0.00000 0.04772 0.04666 -2.71367 D18 2.64859 -0.00091 0.00000 -0.05399 -0.05294 2.59565 D19 -0.00055 0.00076 0.00000 -0.05748 -0.05643 -0.05698 D20 -1.54677 -0.00682 0.00000 -0.04595 -0.04703 -1.59380 D21 1.96566 -0.00458 0.00000 0.06926 0.07033 2.03599 Item Value Threshold Converged? Maximum Force 0.018317 0.000450 NO RMS Force 0.004630 0.000300 NO Maximum Displacement 0.836418 0.001800 NO RMS Displacement 0.173134 0.001200 NO Predicted change in Energy=-1.220601D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110400 -1.468980 0.043721 2 6 0 -0.449633 -0.256267 -0.096153 3 1 0 -2.200337 -1.430148 0.131594 4 1 0 -0.614429 -2.381364 -0.354947 5 1 0 -1.044782 0.653377 0.078344 6 6 0 0.941297 -0.221062 0.036570 7 6 0 1.660023 -1.415889 0.037124 8 1 0 1.401212 0.704563 0.410180 9 1 0 2.747355 -1.380498 0.196177 10 1 0 1.336777 -2.239902 -0.626217 11 6 0 -0.426065 -2.136643 1.810981 12 6 0 0.918189 -2.127418 1.880672 13 1 0 -0.904861 -3.114728 1.670711 14 1 0 -0.977258 -1.347052 2.328839 15 1 0 1.458340 -3.090488 1.853741 16 1 0 1.448797 -1.312741 2.401135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388110 0.000000 3 H 1.094163 2.120101 0.000000 4 H 1.112370 2.147130 1.912234 0.000000 5 H 2.123653 1.100956 2.383111 3.095576 0.000000 6 C 2.401418 1.397691 3.367608 2.690813 2.170460 7 C 2.770940 2.411044 3.861542 2.501799 3.405808 8 H 3.341672 2.145972 4.195921 3.764462 2.468932 9 H 3.861780 3.401483 4.948363 3.550643 4.304746 10 H 2.651757 2.721587 3.706907 1.975046 3.813042 11 C 2.009303 2.678345 2.543132 2.187833 3.342013 12 C 2.814800 3.046306 3.642892 2.722388 3.851553 13 H 2.323323 3.391142 2.623919 2.173814 4.093143 14 H 2.292238 2.710865 2.516091 2.898992 3.011811 15 H 3.536083 3.933860 4.371320 3.110873 4.840886 16 H 3.483002 3.310079 4.298928 3.604836 3.934325 6 7 8 9 10 6 C 0.000000 7 C 1.394338 0.000000 8 H 1.099039 2.168517 0.000000 9 H 2.152118 1.099473 2.491059 0.000000 10 H 2.161344 1.106123 3.122202 1.845166 0.000000 11 C 2.947484 2.831575 3.656998 3.640047 3.009686 12 C 2.652440 2.110749 3.227348 2.596394 2.544083 13 H 3.801581 3.483288 4.636151 4.303544 3.326581 14 H 3.194245 3.494560 3.680692 4.292098 3.858017 15 H 3.435556 2.478922 4.060731 2.707977 2.624588 16 H 2.653391 2.375669 2.834727 2.559821 3.168128 11 12 13 14 15 11 C 0.000000 12 C 1.346091 0.000000 13 H 1.097985 2.083837 0.000000 14 H 1.093364 2.098224 1.887604 0.000000 15 H 2.112494 1.104532 2.370402 3.032726 0.000000 16 H 2.131244 1.102781 3.052930 2.427374 1.860139 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465825 -1.341136 0.508153 2 6 0 1.347070 -0.574212 -0.241570 3 1 0 0.536043 -2.427065 0.394041 4 1 0 0.064439 -0.903230 1.448629 5 1 0 1.915303 -1.099146 -1.024933 6 6 0 1.142736 0.805745 -0.328209 7 6 0 0.239330 1.420370 0.537974 8 1 0 1.478607 1.321429 -1.238784 9 1 0 0.045824 2.496853 0.425814 10 1 0 0.166809 1.064592 1.582805 11 6 0 -1.320868 -0.810089 -0.242188 12 6 0 -1.494053 0.524581 -0.267137 13 1 0 -1.857172 -1.361349 0.541433 14 1 0 -1.084411 -1.319595 -1.180237 15 1 0 -2.198998 0.982470 0.449370 16 1 0 -1.346679 1.093486 -1.200279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4871848 3.9761971 2.5559674 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3146063104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.009613 -0.001266 0.018194 Ang= 2.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.123428422567 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 1.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009440309 -0.011785024 -0.007247911 2 6 0.010050159 0.007544607 0.020667259 3 1 -0.002879569 -0.007423623 0.000629697 4 1 -0.013207325 0.002296546 -0.008533331 5 1 0.002782358 0.004364341 -0.006624000 6 6 -0.009728470 -0.003607996 0.000380254 7 6 0.001977247 0.003871144 0.000339775 8 1 0.003296731 0.002447179 -0.006925485 9 1 -0.000576592 -0.001838273 0.004589357 10 1 0.000491900 -0.000821164 0.007341864 11 6 -0.057309119 0.002310411 -0.004703051 12 6 0.068556247 0.003113224 -0.008963629 13 1 -0.008638476 -0.002769423 0.004366965 14 1 -0.008043712 0.000779683 0.006483849 15 1 0.003075027 0.003099166 -0.003538466 16 1 0.000713282 -0.001580796 0.001736854 ------------------------------------------------------------------- Cartesian Forces: Max 0.068556247 RMS 0.014341031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071720232 RMS 0.014271203 Search for a saddle point. Step number 21 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.42556 0.00425 0.00994 0.02036 0.02409 Eigenvalues --- 0.03107 0.03243 0.03997 0.04709 0.05663 Eigenvalues --- 0.06428 0.07416 0.08600 0.09754 0.10872 Eigenvalues --- 0.11105 0.11368 0.11466 0.12254 0.12531 Eigenvalues --- 0.15563 0.16769 0.17701 0.25845 0.29947 Eigenvalues --- 0.31473 0.33285 0.34102 0.34740 0.35142 Eigenvalues --- 0.35779 0.35914 0.37472 0.37959 0.42292 Eigenvalues --- 0.47963 0.49775 0.72844 0.78975 0.87956 Eigenvalues --- 1.17346 1.88084 Eigenvectors required to have negative eigenvalues: A20 D13 D15 R11 R6 1 -0.44632 0.31010 0.28229 0.28020 -0.24442 R5 R7 A7 D17 D4 1 -0.23155 0.20912 -0.19502 0.19307 -0.18833 RFO step: Lambda0=2.651580124D-03 Lambda=-2.42931313D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10813614 RMS(Int)= 0.00606125 Iteration 2 RMS(Cart)= 0.00727392 RMS(Int)= 0.00147944 Iteration 3 RMS(Cart)= 0.00002626 RMS(Int)= 0.00147936 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00147936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62315 0.01240 0.00000 -0.00531 -0.00531 2.61784 R2 2.06767 0.00266 0.00000 0.00674 0.00674 2.07441 R3 2.10208 -0.00786 0.00000 -0.02070 -0.02070 2.08137 R4 2.08050 0.00105 0.00000 0.00333 0.00333 2.08384 R5 2.64125 -0.00397 0.00000 0.00177 0.00177 2.64303 R6 4.10791 -0.00575 0.00000 0.03109 0.03109 4.13900 R7 2.63492 -0.00006 0.00000 -0.02024 -0.02024 2.61468 R8 2.07688 0.00109 0.00000 0.00640 0.00640 2.08328 R9 2.07770 0.00003 0.00000 0.00267 0.00267 2.08037 R10 2.09027 -0.00393 0.00000 -0.01038 -0.01038 2.07989 R11 2.54374 0.07172 0.00000 0.10630 0.10630 2.65005 R12 2.07489 0.00878 0.00000 0.01085 0.01085 2.08574 R13 2.06616 0.00769 0.00000 0.00951 0.00951 2.07566 R14 2.08726 -0.00111 0.00000 -0.00848 -0.00848 2.07878 R15 2.08395 0.00000 0.00000 -0.00676 -0.00676 2.07719 A1 2.03898 0.01457 0.00000 0.05090 0.05102 2.09000 A2 2.05807 -0.00273 0.00000 0.03053 0.03049 2.08856 A3 2.09675 -0.01314 0.00000 -0.07573 -0.07591 2.02084 A4 2.03592 0.01327 0.00000 0.06281 0.06058 2.09650 A5 2.07848 -0.00310 0.00000 0.04094 0.03800 2.11648 A6 2.09682 -0.00882 0.00000 -0.05452 -0.05817 2.03865 A7 1.45370 0.00802 0.00000 -0.01188 -0.01188 1.44182 A8 2.08452 0.00353 0.00000 0.03960 0.03942 2.12394 A9 2.06002 0.00116 0.00000 0.00332 0.00320 2.06322 A10 2.10118 -0.00600 0.00000 -0.03427 -0.03453 2.06665 A11 2.07401 0.00169 0.00000 0.02841 0.02476 2.09877 A12 2.08001 0.00559 0.00000 0.05994 0.05631 2.13632 A13 1.98203 -0.00154 0.00000 -0.01210 -0.01608 1.96595 A14 2.03554 0.01358 0.00000 0.04688 0.04639 2.08193 A15 2.06459 0.00584 0.00000 0.04010 0.03995 2.10454 A16 2.07599 -0.01461 0.00000 -0.06525 -0.06604 2.00995 A17 2.07274 0.00544 0.00000 0.00360 0.00357 2.07631 A18 2.10598 -0.00082 0.00000 -0.00805 -0.00807 2.09790 A19 2.00462 -0.00308 0.00000 -0.00096 -0.00099 2.00363 A20 1.32870 -0.02138 0.00000 0.06866 0.06866 1.39736 D1 0.19187 -0.01322 0.00000 -0.10750 -0.11027 0.08160 D2 2.93601 -0.01163 0.00000 0.00925 0.01144 2.94745 D3 2.89320 -0.01957 0.00000 -0.11390 -0.11609 2.77711 D4 -0.64584 -0.01799 0.00000 0.00284 0.00562 -0.64022 D5 2.18666 -0.02224 0.00000 -0.01882 -0.01823 2.16843 D6 -1.41026 -0.02151 0.00000 0.00865 0.00805 -1.40220 D7 0.22311 -0.01968 0.00000 -0.08682 -0.08437 0.13874 D8 -2.62913 -0.01374 0.00000 -0.11349 -0.11152 -2.74065 D9 2.95315 -0.01289 0.00000 0.06214 0.06016 3.01331 D10 0.10091 -0.00695 0.00000 0.03547 0.03301 0.13393 D11 -0.88580 0.00406 0.00000 -0.02026 -0.02026 -0.90607 D12 -3.08495 0.00711 0.00000 0.05096 0.05187 -3.03308 D13 0.64841 -0.00281 0.00000 -0.08370 -0.08417 0.56424 D14 -0.23965 0.00228 0.00000 0.08498 0.08546 -0.15420 D15 -2.78948 -0.00764 0.00000 -0.04967 -0.05058 -2.84006 D16 -0.06105 0.00112 0.00000 0.02184 0.02119 -0.03986 D17 -2.71367 -0.00158 0.00000 0.03444 0.03377 -2.67990 D18 2.59565 0.00715 0.00000 0.04908 0.04974 2.64539 D19 -0.05698 0.00445 0.00000 0.06167 0.06233 0.00535 D20 -1.59380 0.02892 0.00000 0.07265 0.07145 -1.52235 D21 2.03599 0.01689 0.00000 0.01457 0.01576 2.05175 Item Value Threshold Converged? Maximum Force 0.071720 0.000450 NO RMS Force 0.014271 0.000300 NO Maximum Displacement 0.349270 0.001800 NO RMS Displacement 0.106401 0.001200 NO Predicted change in Energy=-1.235961D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151930 -1.457376 0.023393 2 6 0 -0.465203 -0.260233 -0.096220 3 1 0 -2.245303 -1.450726 0.120873 4 1 0 -0.713017 -2.380874 -0.386022 5 1 0 -1.005235 0.697876 -0.016330 6 6 0 0.928573 -0.209311 0.008468 7 6 0 1.695175 -1.359345 0.073058 8 1 0 1.395390 0.748760 0.290464 9 1 0 2.778525 -1.294093 0.257561 10 1 0 1.408248 -2.289075 -0.441391 11 6 0 -0.439157 -2.147196 1.861534 12 6 0 0.963141 -2.157317 1.856368 13 1 0 -0.986564 -3.086163 1.669457 14 1 0 -0.990425 -1.395776 2.442862 15 1 0 1.488397 -3.110812 1.698101 16 1 0 1.523614 -1.413578 2.440296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385299 0.000000 3 H 1.097730 2.152478 0.000000 4 H 1.101414 2.154649 1.862799 0.000000 5 H 2.160604 1.102720 2.484569 3.114605 0.000000 6 C 2.426187 1.398629 3.409873 2.750659 2.136169 7 C 2.849226 2.429802 3.941828 2.655873 3.395934 8 H 3.380414 2.151603 4.256894 3.833747 2.420684 9 H 3.940809 3.422835 5.028128 3.712971 4.284834 10 H 2.731714 2.783013 3.790436 2.123972 3.863607 11 C 2.088699 2.719211 2.603293 2.276206 3.455612 12 C 2.885004 3.074361 3.715553 2.808522 3.941273 13 H 2.321599 3.372731 2.580153 2.190264 4.142605 14 H 2.425636 2.830592 2.639957 3.008314 3.229741 15 H 3.536923 3.893833 4.379960 3.118108 4.864522 16 H 3.605812 3.423377 4.425589 3.731789 4.109541 6 7 8 9 10 6 C 0.000000 7 C 1.383629 0.000000 8 H 1.102424 2.140384 0.000000 9 H 2.158963 1.100884 2.467265 0.000000 10 H 2.181257 1.100629 3.124775 1.831989 0.000000 11 C 3.009973 2.893913 3.770993 3.695131 2.955757 12 C 2.685267 2.086343 3.329290 2.568455 2.344180 13 H 3.834438 3.566808 4.720377 4.402370 3.290312 14 H 3.319115 3.581864 3.863155 4.357851 3.856233 15 H 3.403963 2.398157 4.109304 2.653310 2.293273 16 H 2.778151 2.374066 3.051872 2.520598 3.013955 11 12 13 14 15 11 C 0.000000 12 C 1.402344 0.000000 13 H 1.103724 2.167728 0.000000 14 H 1.098394 2.177232 1.858918 0.000000 15 H 2.161187 1.100043 2.475250 3.104927 0.000000 16 H 2.173852 1.099203 3.113314 2.514103 1.852754 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586112 -1.348960 0.500249 2 6 0 1.383468 -0.489611 -0.237853 3 1 0 0.705319 -2.434368 0.387600 4 1 0 0.161158 -1.010507 1.458360 5 1 0 2.080722 -0.891854 -0.991530 6 6 0 1.111820 0.881072 -0.297857 7 6 0 0.142368 1.465498 0.497780 8 1 0 1.498532 1.451867 -1.158081 9 1 0 -0.123443 2.524913 0.360195 10 1 0 -0.091606 1.097777 1.508434 11 6 0 -1.301434 -0.917798 -0.283290 12 6 0 -1.539598 0.462827 -0.222270 13 1 0 -1.724583 -1.573682 0.497074 14 1 0 -1.097466 -1.407714 -1.244980 15 1 0 -2.176141 0.858516 0.582924 16 1 0 -1.528911 1.066890 -1.140552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3548222 3.9085697 2.4546183 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2633965659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999437 -0.005184 0.000458 -0.033144 Ang= -3.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114059424165 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006480076 -0.003358991 -0.000498804 2 6 0.009198410 0.006370567 0.010842555 3 1 0.000115718 -0.000997080 0.001619120 4 1 -0.002818111 -0.000706851 -0.005315747 5 1 -0.001954021 -0.000975832 -0.002010173 6 6 -0.007648678 -0.000278717 0.001729437 7 6 0.000434389 -0.008596013 0.005689527 8 1 0.000194893 0.001810727 -0.006058847 9 1 -0.001101461 0.001344991 0.002467511 10 1 -0.001964092 0.001459045 -0.003649270 11 6 0.007048086 -0.000006239 -0.006458305 12 6 -0.009495059 0.003511367 -0.003556524 13 1 0.001727253 -0.000160145 0.004500040 14 1 0.001404984 0.000633219 -0.000265540 15 1 -0.000114869 -0.000241253 -0.000543318 16 1 -0.001507517 0.000191204 0.001508340 ------------------------------------------------------------------- Cartesian Forces: Max 0.010842555 RMS 0.004130819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022006089 RMS 0.006396178 Search for a saddle point. Step number 22 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.40028 -0.00561 0.01017 0.01597 0.02334 Eigenvalues --- 0.03127 0.03214 0.04001 0.04730 0.05963 Eigenvalues --- 0.06541 0.07400 0.08622 0.09786 0.10814 Eigenvalues --- 0.11179 0.11480 0.11579 0.12330 0.13216 Eigenvalues --- 0.15551 0.16962 0.17914 0.25245 0.29920 Eigenvalues --- 0.31483 0.33451 0.34092 0.34851 0.35133 Eigenvalues --- 0.35789 0.35924 0.37481 0.37911 0.42129 Eigenvalues --- 0.47822 0.53765 0.72917 0.78934 0.87990 Eigenvalues --- 1.18369 1.88782 Eigenvectors required to have negative eigenvalues: A20 R11 D13 D15 R6 1 -0.42659 0.31103 0.29625 0.28041 -0.24279 R5 D17 R7 A7 D4 1 -0.22929 0.21656 0.20567 -0.19965 -0.19650 RFO step: Lambda0=1.353350695D-03 Lambda=-1.51254838D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.683 Iteration 1 RMS(Cart)= 0.09893066 RMS(Int)= 0.01775554 Iteration 2 RMS(Cart)= 0.02727595 RMS(Int)= 0.00210335 Iteration 3 RMS(Cart)= 0.00060300 RMS(Int)= 0.00202258 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00202258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61784 -0.00121 0.00000 -0.00823 -0.00823 2.60960 R2 2.07441 0.00002 0.00000 0.00530 0.00530 2.07971 R3 2.08137 -0.00043 0.00000 0.00256 0.00256 2.08394 R4 2.08384 -0.00004 0.00000 -0.00237 -0.00237 2.08147 R5 2.64303 -0.01019 0.00000 -0.01770 -0.01770 2.62533 R6 4.13900 -0.00567 0.00000 0.23891 0.23891 4.37791 R7 2.61468 0.00357 0.00000 0.00057 0.00057 2.61525 R8 2.08328 0.00011 0.00000 -0.00231 -0.00231 2.08097 R9 2.08037 -0.00059 0.00000 -0.00616 -0.00616 2.07421 R10 2.07989 0.00099 0.00000 0.00231 0.00231 2.08220 R11 2.65005 -0.01113 0.00000 -0.06655 -0.06655 2.58349 R12 2.08574 0.00054 0.00000 -0.02060 -0.02060 2.06513 R13 2.07566 -0.00041 0.00000 0.00453 0.00453 2.08020 R14 2.07878 0.00023 0.00000 0.00370 0.00370 2.08248 R15 2.07719 0.00016 0.00000 0.00329 0.00329 2.08049 A1 2.09000 0.00512 0.00000 0.03134 0.02900 2.11900 A2 2.08856 -0.00258 0.00000 0.08159 0.07885 2.16741 A3 2.02084 -0.00129 0.00000 -0.06391 -0.06705 1.95379 A4 2.09650 0.00645 0.00000 0.02256 0.01506 2.11156 A5 2.11648 -0.01526 0.00000 -0.00839 -0.01586 2.10062 A6 2.03865 0.00862 0.00000 0.03903 0.03158 2.07023 A7 1.44182 -0.01695 0.00000 -0.03576 -0.03576 1.40606 A8 2.12394 -0.01024 0.00000 -0.03097 -0.03345 2.09049 A9 2.06322 0.00406 0.00000 0.02293 0.02041 2.08363 A10 2.06665 0.00585 0.00000 0.03787 0.03543 2.10208 A11 2.09877 0.00001 0.00000 -0.00075 -0.00141 2.09736 A12 2.13632 -0.00422 0.00000 -0.02790 -0.02856 2.10775 A13 1.96595 0.00348 0.00000 0.05802 0.05732 2.02326 A14 2.08193 0.00593 0.00000 0.01509 0.01495 2.09688 A15 2.10454 -0.00313 0.00000 -0.01589 -0.01608 2.08846 A16 2.00995 -0.00163 0.00000 0.01302 0.01292 2.02287 A17 2.07631 0.00066 0.00000 0.02264 0.02256 2.09887 A18 2.09790 -0.00265 0.00000 -0.01718 -0.01726 2.08064 A19 2.00363 0.00134 0.00000 0.00600 0.00590 2.00953 A20 1.39736 -0.02201 0.00000 0.00017 0.00017 1.39753 D1 0.08160 -0.00577 0.00000 -0.22631 -0.22725 -0.14565 D2 2.94745 -0.00523 0.00000 0.00745 0.00573 2.95318 D3 2.77711 -0.00294 0.00000 -0.11904 -0.11732 2.65980 D4 -0.64022 -0.00239 0.00000 0.11473 0.11567 -0.52456 D5 2.16843 -0.01312 0.00000 -0.08769 -0.08556 2.08287 D6 -1.40220 -0.00879 0.00000 0.03725 0.03512 -1.36708 D7 0.13874 -0.00409 0.00000 -0.19888 -0.19962 -0.06088 D8 -2.74065 -0.00358 0.00000 -0.33537 -0.33571 -3.07635 D9 3.01331 -0.00373 0.00000 0.02530 0.02564 3.03895 D10 0.13393 -0.00322 0.00000 -0.11119 -0.11045 0.02348 D11 -0.90607 0.01352 0.00000 0.09177 0.09177 -0.81429 D12 -3.03308 0.00206 0.00000 0.11764 0.11740 -2.91568 D13 0.56424 0.00309 0.00000 0.02590 0.02546 0.58970 D14 -0.15420 0.00129 0.00000 0.25219 0.25263 0.09844 D15 -2.84006 0.00232 0.00000 0.16045 0.16069 -2.67937 D16 -0.03986 -0.00106 0.00000 0.04434 0.04443 0.00457 D17 -2.67990 -0.00002 0.00000 0.01712 0.01717 -2.66273 D18 2.64539 0.00143 0.00000 0.07808 0.07802 2.72341 D19 0.00535 0.00248 0.00000 0.05086 0.05076 0.05612 D20 -1.52235 0.00445 0.00000 -0.06704 -0.06683 -1.58918 D21 2.05175 0.00260 0.00000 -0.09161 -0.09182 1.95993 Item Value Threshold Converged? Maximum Force 0.022006 0.000450 NO RMS Force 0.006396 0.000300 NO Maximum Displacement 0.306627 0.001800 NO RMS Displacement 0.104924 0.001200 NO Predicted change in Energy=-9.354837D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.112344 -1.442054 -0.020670 2 6 0 -0.439745 -0.236853 0.025194 3 1 0 -2.197831 -1.499991 0.151184 4 1 0 -0.723644 -2.350263 -0.510745 5 1 0 -0.987614 0.715774 0.099808 6 6 0 0.949207 -0.207649 0.028891 7 6 0 1.661500 -1.393805 0.059481 8 1 0 1.469061 0.758029 0.128204 9 1 0 2.737665 -1.385599 0.275314 10 1 0 1.278603 -2.294392 -0.446888 11 6 0 -0.422514 -2.186196 1.849505 12 6 0 0.942093 -2.115686 1.893203 13 1 0 -0.916775 -3.141844 1.657932 14 1 0 -1.024193 -1.431125 2.378273 15 1 0 1.550302 -3.020287 1.731390 16 1 0 1.420458 -1.333297 2.502396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380943 0.000000 3 H 1.100533 2.168469 0.000000 4 H 1.102771 2.198712 1.826017 0.000000 5 H 2.164785 1.101465 2.525248 3.137362 0.000000 6 C 2.403374 1.389264 3.404255 2.771360 2.146862 7 C 2.775421 2.398946 3.861880 2.632277 3.386702 8 H 3.395023 2.154980 4.306422 3.857161 2.457202 9 H 3.861783 3.387936 4.938382 3.678196 4.280686 10 H 2.573863 2.721957 3.615848 2.004045 3.807324 11 C 2.127714 2.669896 2.550866 2.385032 3.435434 12 C 2.887456 2.988134 3.643189 2.934054 3.867454 13 H 2.396923 3.366357 2.570423 2.316692 4.161007 14 H 2.400587 2.702747 2.518351 3.046567 3.130801 15 H 3.556715 3.823467 4.342448 3.262964 4.802211 16 H 3.576699 3.286194 4.318332 3.835416 3.971137 6 7 8 9 10 6 C 0.000000 7 C 1.383930 0.000000 8 H 1.101202 2.161515 0.000000 9 H 2.155660 1.097626 2.495223 0.000000 10 H 2.165494 1.101851 3.111958 1.864495 0.000000 11 C 3.018427 2.859228 3.899922 3.620189 2.859882 12 C 2.667642 2.097903 3.413379 2.524812 2.370907 13 H 3.839943 3.501170 4.820922 4.283803 3.157234 14 H 3.303149 3.548399 4.008930 4.309998 3.745615 15 H 3.342267 2.335185 4.105177 2.490421 2.312063 16 H 2.758149 2.455524 3.164300 2.587985 3.105173 11 12 13 14 15 11 C 0.000000 12 C 1.367126 0.000000 13 H 1.092820 2.136292 0.000000 14 H 1.100792 2.137801 1.859297 0.000000 15 H 2.145149 1.102001 2.471163 3.093852 0.000000 16 H 2.133131 1.100946 3.073535 2.449753 1.859367 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441965 -1.384438 0.525625 2 6 0 1.241565 -0.652038 -0.329497 3 1 0 0.312595 -2.470205 0.400941 4 1 0 0.133907 -1.045213 1.528685 5 1 0 1.879302 -1.150983 -1.076204 6 6 0 1.217405 0.736625 -0.296560 7 6 0 0.335198 1.388846 0.546992 8 1 0 1.814485 1.304867 -1.026794 9 1 0 0.155866 2.465592 0.431917 10 1 0 0.067484 0.957728 1.525021 11 6 0 -1.426165 -0.719343 -0.245676 12 6 0 -1.448622 0.647360 -0.271168 13 1 0 -1.951769 -1.262185 0.543831 14 1 0 -1.247278 -1.278664 -1.176753 15 1 0 -1.992638 1.208348 0.505843 16 1 0 -1.340032 1.168645 -1.234782 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4322427 3.9059534 2.5235470 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7575738003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997746 -0.002739 -0.002995 0.066976 Ang= -7.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114202321561 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007864071 -0.004369896 0.008485682 2 6 -0.008794552 0.001307654 -0.014518780 3 1 -0.000102638 0.004020897 -0.001494630 4 1 0.002712276 0.003850324 -0.000334967 5 1 -0.001401458 -0.001546845 0.004022463 6 6 0.009286619 0.000760666 -0.003150989 7 6 0.002274618 0.001842412 0.005555705 8 1 -0.000006350 -0.000664567 0.002448710 9 1 0.001300344 0.000084385 -0.002878059 10 1 0.002547458 0.000125505 0.000092860 11 6 -0.017083924 0.002442163 0.000257190 12 6 0.019843167 -0.002819420 0.002482720 13 1 -0.003494946 -0.004052247 -0.000942300 14 1 -0.001075210 -0.001196794 0.000657803 15 1 -0.000004065 -0.000640179 0.002072222 16 1 0.001862732 0.000855941 -0.002755631 ------------------------------------------------------------------- Cartesian Forces: Max 0.019843167 RMS 0.005435135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021585076 RMS 0.006514832 Search for a saddle point. Step number 23 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.37284 0.00787 0.01086 0.01808 0.02448 Eigenvalues --- 0.03176 0.03840 0.03977 0.04892 0.06136 Eigenvalues --- 0.06601 0.07352 0.08723 0.09762 0.10750 Eigenvalues --- 0.11213 0.11509 0.11767 0.12431 0.13163 Eigenvalues --- 0.14916 0.15956 0.17870 0.25235 0.30067 Eigenvalues --- 0.31493 0.33470 0.34060 0.34872 0.35133 Eigenvalues --- 0.35814 0.35951 0.37484 0.37913 0.42005 Eigenvalues --- 0.48057 0.57247 0.73388 0.78978 0.88995 Eigenvalues --- 1.19760 1.89004 Eigenvectors required to have negative eigenvalues: A20 R11 R6 D13 R5 1 -0.41211 0.30383 -0.29222 0.26728 -0.23504 D15 D17 R7 D3 D18 1 0.22204 0.20963 0.20591 -0.19638 -0.19555 RFO step: Lambda0=1.786883875D-04 Lambda=-4.98026318D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05555693 RMS(Int)= 0.00137820 Iteration 2 RMS(Cart)= 0.00237305 RMS(Int)= 0.00040680 Iteration 3 RMS(Cart)= 0.00000438 RMS(Int)= 0.00040680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60960 0.00392 0.00000 0.00165 0.00165 2.61126 R2 2.07971 -0.00034 0.00000 -0.00379 -0.00379 2.07592 R3 2.08394 0.00162 0.00000 -0.00279 -0.00279 2.08115 R4 2.08147 -0.00037 0.00000 0.00032 0.00032 2.08178 R5 2.62533 0.01545 0.00000 0.01764 0.01764 2.64297 R6 4.37791 0.00350 0.00000 -0.01988 -0.01988 4.35803 R7 2.61525 0.00145 0.00000 -0.00107 -0.00107 2.61418 R8 2.08097 -0.00036 0.00000 0.00076 0.00076 2.08173 R9 2.07421 0.00071 0.00000 0.00227 0.00227 2.07648 R10 2.08220 -0.00103 0.00000 -0.00147 -0.00147 2.08073 R11 2.58349 0.02159 0.00000 0.03358 0.03358 2.61707 R12 2.06513 0.00089 0.00000 0.01196 0.01196 2.07710 R13 2.08020 0.00008 0.00000 -0.00339 -0.00339 2.07681 R14 2.08248 0.00022 0.00000 -0.00327 -0.00327 2.07921 R15 2.08049 -0.00011 0.00000 -0.00297 -0.00297 2.07752 A1 2.11900 -0.00712 0.00000 -0.02031 -0.02085 2.09816 A2 2.16741 0.00342 0.00000 -0.04820 -0.04891 2.11850 A3 1.95379 0.00192 0.00000 0.05109 0.05018 2.00397 A4 2.11156 -0.01113 0.00000 -0.01779 -0.01895 2.09262 A5 2.10062 0.01820 0.00000 0.01607 0.01489 2.11551 A6 2.07023 -0.00717 0.00000 -0.00162 -0.00284 2.06739 A7 1.40606 0.01422 0.00000 0.00102 0.00102 1.40708 A8 2.09049 0.01380 0.00000 0.02522 0.02497 2.11546 A9 2.08363 -0.00649 0.00000 -0.01562 -0.01588 2.06775 A10 2.10208 -0.00741 0.00000 -0.01436 -0.01462 2.08747 A11 2.09736 -0.00138 0.00000 -0.00565 -0.00608 2.09127 A12 2.10775 0.00240 0.00000 0.00534 0.00491 2.11266 A13 2.02326 -0.00191 0.00000 -0.01750 -0.01797 2.00530 A14 2.09688 -0.00705 0.00000 -0.00836 -0.00837 2.08851 A15 2.08846 0.00389 0.00000 0.00555 0.00553 2.09399 A16 2.02287 0.00259 0.00000 -0.00046 -0.00047 2.02240 A17 2.09887 -0.00138 0.00000 -0.00812 -0.00815 2.09071 A18 2.08064 0.00326 0.00000 0.01150 0.01146 2.09210 A19 2.00953 -0.00132 0.00000 0.00364 0.00359 2.01313 A20 1.39753 0.00166 0.00000 -0.01854 -0.01854 1.37899 D1 -0.14565 0.00490 0.00000 0.09168 0.09094 -0.05471 D2 2.95318 0.00211 0.00000 -0.00087 -0.00111 2.95207 D3 2.65980 -0.00160 0.00000 0.03496 0.03520 2.69500 D4 -0.52456 -0.00439 0.00000 -0.05759 -0.05685 -0.58140 D5 2.08287 0.01097 0.00000 0.04587 0.04666 2.12953 D6 -1.36708 0.00341 0.00000 -0.01634 -0.01713 -1.38422 D7 -0.06088 0.00021 0.00000 0.05184 0.05203 -0.00885 D8 -3.07635 0.00171 0.00000 0.09572 0.09589 -2.98046 D9 3.03895 -0.00263 0.00000 -0.03895 -0.03912 2.99983 D10 0.02348 -0.00113 0.00000 0.00493 0.00473 0.02822 D11 -0.81429 -0.01520 0.00000 -0.04745 -0.04745 -0.86174 D12 -2.91568 -0.00176 0.00000 -0.02989 -0.02982 -2.94550 D13 0.58970 0.00149 0.00000 0.03065 0.03056 0.62026 D14 0.09844 -0.00319 0.00000 -0.07430 -0.07421 0.02422 D15 -2.67937 0.00006 0.00000 -0.01376 -0.01383 -2.69321 D16 0.00457 -0.00125 0.00000 -0.01202 -0.01200 -0.00743 D17 -2.66273 -0.00225 0.00000 -0.02963 -0.02963 -2.69236 D18 2.72341 -0.00212 0.00000 -0.02088 -0.02088 2.70253 D19 0.05612 -0.00312 0.00000 -0.03850 -0.03851 0.01761 D20 -1.58918 -0.00284 0.00000 0.01639 0.01641 -1.57277 D21 1.95993 -0.00242 0.00000 0.02344 0.02342 1.98335 Item Value Threshold Converged? Maximum Force 0.021585 0.000450 NO RMS Force 0.006515 0.000300 NO Maximum Displacement 0.166315 0.001800 NO RMS Displacement 0.055672 0.001200 NO Predicted change in Energy=-2.529842D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138125 -1.446308 0.000430 2 6 0 -0.454217 -0.245860 -0.024427 3 1 0 -2.226058 -1.459727 0.152032 4 1 0 -0.726297 -2.350870 -0.473929 5 1 0 -1.007687 0.703213 0.056363 6 6 0 0.943422 -0.207181 0.010020 7 6 0 1.691084 -1.368947 0.080679 8 1 0 1.438695 0.767670 0.143796 9 1 0 2.767967 -1.313723 0.292088 10 1 0 1.366613 -2.285379 -0.436267 11 6 0 -0.436441 -2.182957 1.860142 12 6 0 0.948090 -2.160387 1.882548 13 1 0 -0.962213 -3.131830 1.683120 14 1 0 -1.006944 -1.411151 2.395534 15 1 0 1.512517 -3.092487 1.730203 16 1 0 1.473821 -1.379316 2.450143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381819 0.000000 3 H 1.098528 2.155002 0.000000 4 H 1.101295 2.169596 1.853442 0.000000 5 H 2.154201 1.101633 2.484328 3.112524 0.000000 6 C 2.422471 1.398599 3.410959 2.759994 2.153553 7 C 2.831404 2.423776 3.918844 2.667489 3.402618 8 H 3.400331 2.153755 4.288564 3.846305 2.448793 9 H 3.919209 3.409250 4.998122 3.724559 4.287093 10 H 2.677398 2.764901 3.732973 2.094273 3.848593 11 C 2.119797 2.702640 2.577486 2.357987 3.451075 12 C 2.899064 3.044411 3.682503 2.897040 3.919212 13 H 2.388174 3.391549 2.595662 2.306169 4.166048 14 H 2.398951 2.742193 2.553801 3.032433 3.153134 15 H 3.567621 3.879441 4.374183 3.228077 4.853917 16 H 3.581597 3.335499 4.356247 3.786111 4.028026 6 7 8 9 10 6 C 0.000000 7 C 1.383362 0.000000 8 H 1.101602 2.152398 0.000000 9 H 2.152432 1.098827 2.474096 0.000000 10 H 2.167295 1.101073 3.108501 1.854295 0.000000 11 C 3.038200 2.890582 3.894634 3.671864 2.921470 12 C 2.705808 2.103604 3.440562 2.560929 2.359595 13 H 3.870953 3.565889 4.831147 4.376612 3.260631 14 H 3.308194 3.555234 3.974762 4.322491 3.796991 15 H 3.407035 2.392364 4.174080 2.609278 2.316528 16 H 2.758518 2.379426 3.151192 2.517204 3.027177 11 12 13 14 15 11 C 0.000000 12 C 1.384896 0.000000 13 H 1.099152 2.152378 0.000000 14 H 1.099001 2.155613 1.862867 0.000000 15 H 2.154661 1.100271 2.475491 3.101167 0.000000 16 H 2.154771 1.099377 3.097401 2.481570 1.858700 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448410 -1.397741 0.515037 2 6 0 1.283985 -0.642149 -0.285162 3 1 0 0.385320 -2.485675 0.376536 4 1 0 0.120352 -1.037687 1.502757 5 1 0 1.927297 -1.137708 -1.029585 6 6 0 1.219051 0.754942 -0.285233 7 6 0 0.308908 1.430216 0.508073 8 1 0 1.792254 1.307299 -1.046723 9 1 0 0.146899 2.506726 0.358742 10 1 0 0.038277 1.054972 1.507229 11 6 0 -1.416128 -0.757020 -0.263752 12 6 0 -1.483380 0.626107 -0.244434 13 1 0 -1.939006 -1.337896 0.509110 14 1 0 -1.217414 -1.283991 -1.207477 15 1 0 -2.064867 1.134208 0.539341 16 1 0 -1.354187 1.193621 -1.177100 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759253 3.8754414 2.4580485 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2591202269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.002422 0.002813 -0.008746 Ang= 1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111755086486 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000993418 -0.001988152 0.003098202 2 6 0.003492691 0.001224584 -0.003841146 3 1 -0.000115505 0.000278949 -0.000428611 4 1 -0.000331421 0.000607185 -0.000716565 5 1 -0.000072776 -0.000264822 0.001458902 6 6 -0.003127202 0.000469477 -0.000130784 7 6 -0.001019819 -0.001088355 0.001145964 8 1 -0.000140101 0.000047737 0.000324699 9 1 0.000225943 -0.000145289 -0.000330917 10 1 0.000245929 0.000038242 -0.000217481 11 6 0.000309779 0.000765081 -0.002023012 12 6 0.000453118 0.001036796 -0.000722019 13 1 -0.000831130 -0.000408549 0.000651008 14 1 -0.000299933 -0.000462024 0.000714143 15 1 0.000101601 -0.000009465 0.000043975 16 1 0.000115407 -0.000101396 0.000973642 ------------------------------------------------------------------- Cartesian Forces: Max 0.003841146 RMS 0.001208385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003811893 RMS 0.001075153 Search for a saddle point. Step number 24 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 20 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.37934 0.00602 0.01287 0.01495 0.02441 Eigenvalues --- 0.03090 0.03622 0.03930 0.04835 0.06203 Eigenvalues --- 0.06651 0.07338 0.08719 0.09835 0.10690 Eigenvalues --- 0.11203 0.11374 0.11724 0.12420 0.13008 Eigenvalues --- 0.15002 0.15975 0.17919 0.25445 0.30091 Eigenvalues --- 0.31492 0.33466 0.34108 0.34865 0.35137 Eigenvalues --- 0.35821 0.35957 0.37485 0.37920 0.41976 Eigenvalues --- 0.48157 0.57504 0.73656 0.78977 0.89199 Eigenvalues --- 1.19889 1.89313 Eigenvectors required to have negative eigenvalues: A20 R6 R11 D13 R5 1 -0.41006 -0.31342 0.30196 0.26528 -0.23168 D18 D15 D3 R7 D4 1 -0.21417 0.21093 -0.20498 0.20466 -0.19554 RFO step: Lambda0=2.729151791D-05 Lambda=-5.02602711D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02978688 RMS(Int)= 0.00072405 Iteration 2 RMS(Cart)= 0.00117909 RMS(Int)= 0.00033956 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00033956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61126 0.00008 0.00000 0.00270 0.00270 2.61396 R2 2.07592 0.00005 0.00000 -0.00014 -0.00014 2.07577 R3 2.08115 -0.00089 0.00000 -0.00103 -0.00103 2.08011 R4 2.08178 -0.00008 0.00000 0.00088 0.00088 2.08266 R5 2.64297 -0.00381 0.00000 -0.01099 -0.01099 2.63198 R6 4.35803 -0.00060 0.00000 -0.07986 -0.07986 4.27817 R7 2.61418 0.00074 0.00000 -0.00077 -0.00077 2.61341 R8 2.08173 0.00002 0.00000 0.00055 0.00055 2.08228 R9 2.07648 0.00015 0.00000 0.00201 0.00201 2.07849 R10 2.08073 0.00000 0.00000 -0.00098 -0.00098 2.07975 R11 2.61707 0.00069 0.00000 -0.00606 -0.00606 2.61101 R12 2.07710 0.00122 0.00000 0.00252 0.00252 2.07962 R13 2.07681 0.00018 0.00000 0.00110 0.00110 2.07791 R14 2.07921 0.00005 0.00000 0.00128 0.00128 2.08050 R15 2.07752 0.00049 0.00000 0.00171 0.00171 2.07923 A1 2.09816 0.00069 0.00000 -0.00630 -0.00640 2.09175 A2 2.11850 -0.00183 0.00000 -0.00800 -0.00811 2.11039 A3 2.00397 0.00094 0.00000 0.00559 0.00547 2.00943 A4 2.09262 0.00103 0.00000 -0.00638 -0.00781 2.08480 A5 2.11551 -0.00261 0.00000 -0.00470 -0.00614 2.10937 A6 2.06739 0.00142 0.00000 -0.00042 -0.00190 2.06549 A7 1.40708 -0.00160 0.00000 0.01532 0.01532 1.42240 A8 2.11546 -0.00179 0.00000 -0.00430 -0.00431 2.11115 A9 2.06775 0.00073 0.00000 0.00651 0.00650 2.07425 A10 2.08747 0.00099 0.00000 -0.00359 -0.00360 2.08387 A11 2.09127 0.00012 0.00000 0.00473 0.00471 2.09598 A12 2.11266 -0.00002 0.00000 0.01674 0.01672 2.12938 A13 2.00530 -0.00026 0.00000 -0.01847 -0.01849 1.98681 A14 2.08851 0.00202 0.00000 0.00567 0.00567 2.09418 A15 2.09399 -0.00062 0.00000 0.01100 0.01099 2.10497 A16 2.02240 -0.00162 0.00000 -0.01996 -0.01995 2.00245 A17 2.09071 0.00011 0.00000 -0.00261 -0.00263 2.08809 A18 2.09210 -0.00034 0.00000 0.00395 0.00393 2.09603 A19 2.01313 -0.00008 0.00000 -0.00613 -0.00615 2.00697 A20 1.37899 0.00037 0.00000 0.01927 0.01927 1.39826 D1 -0.05471 0.00087 0.00000 0.10706 0.10686 0.05215 D2 2.95207 -0.00051 0.00000 0.00647 0.00659 2.95866 D3 2.69500 0.00046 0.00000 0.08212 0.08200 2.77700 D4 -0.58140 -0.00092 0.00000 -0.01847 -0.01827 -0.59968 D5 2.12953 -0.00046 0.00000 0.00624 0.00628 2.13581 D6 -1.38422 -0.00085 0.00000 -0.01976 -0.01981 -1.40402 D7 -0.00885 0.00045 0.00000 0.03931 0.03931 0.03045 D8 -2.98046 0.00083 0.00000 0.04888 0.04890 -2.93156 D9 2.99983 -0.00094 0.00000 -0.06030 -0.06033 2.93950 D10 0.02822 -0.00055 0.00000 -0.05073 -0.05073 -0.02251 D11 -0.86174 0.00293 0.00000 0.00817 0.00817 -0.85357 D12 -2.94550 -0.00007 0.00000 -0.02013 -0.02014 -2.96564 D13 0.62026 0.00044 0.00000 -0.02390 -0.02392 0.59634 D14 0.02422 -0.00048 0.00000 -0.02884 -0.02883 -0.00460 D15 -2.69321 0.00003 0.00000 -0.03261 -0.03260 -2.72581 D16 -0.00743 0.00046 0.00000 -0.01927 -0.01925 -0.02669 D17 -2.69236 0.00123 0.00000 -0.00587 -0.00586 -2.69822 D18 2.70253 -0.00051 0.00000 -0.03271 -0.03272 2.66981 D19 0.01761 0.00027 0.00000 -0.01931 -0.01933 -0.00172 D20 -1.57277 0.00008 0.00000 0.00274 0.00277 -1.57000 D21 1.98335 0.00082 0.00000 0.00852 0.00849 1.99184 Item Value Threshold Converged? Maximum Force 0.003812 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 0.083859 0.001800 NO RMS Displacement 0.030531 0.001200 NO Predicted change in Energy=-2.481197D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.135821 -1.445250 0.001144 2 6 0 -0.450248 -0.244770 -0.045888 3 1 0 -2.226149 -1.447307 0.134474 4 1 0 -0.719874 -2.352622 -0.462876 5 1 0 -0.999832 0.699198 0.100739 6 6 0 0.941307 -0.214365 0.004027 7 6 0 1.676720 -1.383945 0.065838 8 1 0 1.446465 0.751391 0.166204 9 1 0 2.756660 -1.346122 0.270921 10 1 0 1.352658 -2.304305 -0.443224 11 6 0 -0.429648 -2.177041 1.853552 12 6 0 0.950772 -2.129116 1.888257 13 1 0 -0.942036 -3.129840 1.651803 14 1 0 -1.029493 -1.440362 2.407246 15 1 0 1.531541 -3.052334 1.738355 16 1 0 1.461203 -1.348452 2.471901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383248 0.000000 3 H 1.098452 2.152312 0.000000 4 H 1.100749 2.165552 1.856149 0.000000 5 H 2.151063 1.102097 2.472342 3.116030 0.000000 6 C 2.414445 1.392782 3.401462 2.747665 2.147550 7 C 2.813952 2.415408 3.903987 2.638472 3.391848 8 H 3.394213 2.152868 4.280581 3.837142 2.447729 9 H 3.903077 3.405526 4.985704 3.692938 4.280599 10 H 2.669824 2.765869 3.725056 2.073188 3.853717 11 C 2.113200 2.709606 2.591363 2.341133 3.416170 12 C 2.895296 3.042127 3.692350 2.892895 3.872911 13 H 2.366447 3.383436 2.604257 2.263911 4.131667 14 H 2.408455 2.789773 2.568565 3.027488 3.146200 15 H 3.565872 3.872135 4.389622 3.225506 4.812861 16 H 3.585881 3.348286 4.366910 3.791883 3.983965 6 7 8 9 10 6 C 0.000000 7 C 1.382957 0.000000 8 H 1.101894 2.150059 0.000000 9 H 2.155832 1.099891 2.475306 0.000000 10 H 2.176486 1.100556 3.117288 1.843730 0.000000 11 C 3.025286 2.874319 3.865573 3.653451 2.909982 12 C 2.686389 2.098450 3.392419 2.547565 2.372342 13 H 3.842153 3.524388 4.793318 4.332301 3.215006 14 H 3.341046 3.578961 3.994549 4.348301 3.813951 15 H 3.377919 2.366835 4.116700 2.562311 2.313187 16 H 2.765294 2.415957 3.118621 2.553924 3.069755 11 12 13 14 15 11 C 0.000000 12 C 1.381688 0.000000 13 H 1.100486 2.154084 0.000000 14 H 1.099584 2.159903 1.852748 0.000000 15 H 2.150737 1.100951 2.476304 3.099155 0.000000 16 H 2.155048 1.100281 3.101848 2.493230 1.856408 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502390 -1.376520 0.509161 2 6 0 1.315961 -0.588110 -0.284492 3 1 0 0.501009 -2.467029 0.377299 4 1 0 0.160754 -1.024333 1.494502 5 1 0 1.919942 -1.058661 -1.077214 6 6 0 1.181039 0.798107 -0.290825 7 6 0 0.255261 1.426530 0.521942 8 1 0 1.697681 1.378950 -1.071769 9 1 0 0.042504 2.497532 0.389841 10 1 0 0.000721 1.042494 1.521416 11 6 0 -1.384802 -0.804129 -0.250109 12 6 0 -1.495714 0.573074 -0.258566 13 1 0 -1.863682 -1.389611 0.549237 14 1 0 -1.210211 -1.357463 -1.184147 15 1 0 -2.085562 1.076591 0.522869 16 1 0 -1.407970 1.127827 -1.204699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3939580 3.8878524 2.4776359 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4203418962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 -0.000089 -0.002292 -0.018995 Ang= -2.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111967780757 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000697800 -0.001249271 0.000602317 2 6 -0.002134850 0.001451650 0.004839851 3 1 0.000053619 -0.000568335 0.000673529 4 1 -0.001293992 0.000040371 -0.002125641 5 1 -0.000284822 0.000284852 -0.002207379 6 6 0.002430858 0.001376571 -0.001829845 7 6 0.002862313 -0.002558660 0.003996644 8 1 -0.000266817 0.000200596 -0.000698091 9 1 -0.000052755 0.000938240 -0.000202488 10 1 -0.001021991 0.000588829 -0.000847387 11 6 -0.007171941 0.000147990 -0.001956385 12 6 0.005261676 -0.000002896 -0.001675627 13 1 0.000327139 -0.001042897 0.001335911 14 1 0.000804829 0.000600005 0.000006447 15 1 0.000100495 -0.000360870 0.000606877 16 1 -0.000311560 0.000153825 -0.000518734 ------------------------------------------------------------------- Cartesian Forces: Max 0.007171941 RMS 0.001940092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011913233 RMS 0.002340025 Search for a saddle point. Step number 25 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.35896 0.00529 0.01552 0.01950 0.02505 Eigenvalues --- 0.02849 0.03564 0.03924 0.04854 0.06390 Eigenvalues --- 0.06715 0.07437 0.08670 0.09600 0.10701 Eigenvalues --- 0.11222 0.11335 0.11660 0.12401 0.13080 Eigenvalues --- 0.14710 0.16052 0.18045 0.25325 0.30089 Eigenvalues --- 0.31493 0.33428 0.34084 0.34889 0.35134 Eigenvalues --- 0.35822 0.35966 0.37489 0.37893 0.41757 Eigenvalues --- 0.48109 0.58009 0.73963 0.78934 0.89609 Eigenvalues --- 1.20363 1.89633 Eigenvectors required to have negative eigenvalues: A20 R6 R11 D13 D18 1 0.38661 0.35370 -0.30425 -0.25180 0.24097 R5 D15 D4 R7 A7 1 0.23983 -0.21427 0.20775 -0.20210 0.18679 RFO step: Lambda0=1.634388337D-04 Lambda=-7.66258382D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02201848 RMS(Int)= 0.00027108 Iteration 2 RMS(Cart)= 0.00045142 RMS(Int)= 0.00011335 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61396 0.00264 0.00000 -0.00221 -0.00221 2.61175 R2 2.07577 0.00003 0.00000 0.00043 0.00043 2.07620 R3 2.08011 0.00134 0.00000 0.00009 0.00009 2.08020 R4 2.08266 0.00009 0.00000 -0.00050 -0.00050 2.08216 R5 2.63198 0.00398 0.00000 0.00826 0.00826 2.64024 R6 4.27817 -0.00179 0.00000 0.07483 0.07483 4.35300 R7 2.61341 0.00195 0.00000 -0.00132 -0.00132 2.61209 R8 2.08228 -0.00005 0.00000 -0.00028 -0.00028 2.08200 R9 2.07849 -0.00006 0.00000 -0.00167 -0.00167 2.07682 R10 2.07975 0.00020 0.00000 0.00039 0.00039 2.08014 R11 2.61101 0.00500 0.00000 0.00264 0.00264 2.61365 R12 2.07962 -0.00080 0.00000 -0.00125 -0.00125 2.07837 R13 2.07791 -0.00003 0.00000 -0.00018 -0.00018 2.07774 R14 2.08050 0.00027 0.00000 -0.00121 -0.00121 2.07928 R15 2.07923 -0.00031 0.00000 -0.00097 -0.00097 2.07826 A1 2.09175 -0.00040 0.00000 0.00251 0.00250 2.09425 A2 2.11039 0.00287 0.00000 0.00541 0.00539 2.11578 A3 2.00943 -0.00262 0.00000 -0.00468 -0.00470 2.00473 A4 2.08480 -0.00085 0.00000 0.00346 0.00298 2.08779 A5 2.10937 0.00280 0.00000 0.00647 0.00598 2.11536 A6 2.06549 -0.00168 0.00000 0.00168 0.00119 2.06668 A7 1.42240 -0.00313 0.00000 -0.01796 -0.01796 1.40445 A8 2.11115 0.00176 0.00000 0.00320 0.00320 2.11435 A9 2.07425 -0.00117 0.00000 -0.00626 -0.00627 2.06798 A10 2.08387 -0.00071 0.00000 0.00388 0.00387 2.08774 A11 2.09598 -0.00051 0.00000 -0.00205 -0.00205 2.09393 A12 2.12938 -0.00150 0.00000 -0.01206 -0.01206 2.11732 A13 1.98681 0.00153 0.00000 0.01438 0.01438 2.00119 A14 2.09418 -0.00145 0.00000 -0.00166 -0.00166 2.09252 A15 2.10497 0.00003 0.00000 -0.01006 -0.01006 2.09491 A16 2.00245 0.00186 0.00000 0.01261 0.01261 2.01506 A17 2.08809 0.00004 0.00000 0.00574 0.00569 2.09378 A18 2.09603 -0.00027 0.00000 -0.00247 -0.00252 2.09351 A19 2.00697 0.00013 0.00000 0.00435 0.00429 2.01126 A20 1.39826 -0.01191 0.00000 -0.01401 -0.01401 1.38424 D1 0.05215 -0.00254 0.00000 -0.06232 -0.06236 -0.01022 D2 2.95866 -0.00141 0.00000 -0.00497 -0.00495 2.95371 D3 2.77700 -0.00357 0.00000 -0.05446 -0.05448 2.72252 D4 -0.59968 -0.00245 0.00000 0.00289 0.00293 -0.59674 D5 2.13581 -0.00151 0.00000 0.00262 0.00263 2.13844 D6 -1.40402 -0.00207 0.00000 0.01162 0.01161 -1.39241 D7 0.03045 -0.00252 0.00000 -0.02646 -0.02647 0.00398 D8 -2.93156 -0.00170 0.00000 -0.03205 -0.03205 -2.96361 D9 2.93950 -0.00130 0.00000 0.03050 0.03049 2.96999 D10 -0.02251 -0.00049 0.00000 0.02491 0.02492 0.00241 D11 -0.85357 -0.00128 0.00000 -0.00331 -0.00331 -0.85688 D12 -2.96564 -0.00004 0.00000 0.01225 0.01225 -2.95339 D13 0.59634 0.00098 0.00000 0.00811 0.00810 0.60444 D14 -0.00460 -0.00091 0.00000 0.01685 0.01685 0.01225 D15 -2.72581 0.00012 0.00000 0.01270 0.01271 -2.71310 D16 -0.02669 -0.00141 0.00000 0.02039 0.02041 -0.00628 D17 -2.69822 -0.00122 0.00000 0.00098 0.00098 -2.69724 D18 2.66981 0.00017 0.00000 0.02583 0.02583 2.69564 D19 -0.00172 0.00036 0.00000 0.00641 0.00640 0.00468 D20 -1.57000 0.00174 0.00000 -0.00493 -0.00492 -1.57492 D21 1.99184 0.00064 0.00000 -0.00476 -0.00477 1.98707 Item Value Threshold Converged? Maximum Force 0.011913 0.000450 NO RMS Force 0.002340 0.000300 NO Maximum Displacement 0.052467 0.001800 NO RMS Displacement 0.021756 0.001200 NO Predicted change in Energy=-3.085327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.135425 -1.447349 0.000215 2 6 0 -0.450922 -0.247155 -0.033456 3 1 0 -2.224153 -1.454715 0.147575 4 1 0 -0.726970 -2.350857 -0.477893 5 1 0 -1.004575 0.698877 0.078447 6 6 0 0.945192 -0.208855 0.004533 7 6 0 1.690631 -1.370900 0.072446 8 1 0 1.440467 0.764900 0.147191 9 1 0 2.768815 -1.320282 0.279266 10 1 0 1.363006 -2.291219 -0.434855 11 6 0 -0.436677 -2.182657 1.859507 12 6 0 0.945786 -2.153297 1.888835 13 1 0 -0.961004 -3.131968 1.676463 14 1 0 -1.014843 -1.420291 2.401173 15 1 0 1.518547 -3.080098 1.735007 16 1 0 1.466352 -1.369375 2.458019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382079 0.000000 3 H 1.098680 2.152980 0.000000 4 H 1.100795 2.167784 1.853601 0.000000 5 H 2.151633 1.101831 2.475905 3.112468 0.000000 6 C 2.421333 1.397156 3.408428 2.759898 2.151983 7 C 2.828012 2.420798 3.916402 2.666080 3.398256 8 H 3.398656 2.152728 4.284405 3.846616 2.446899 9 H 3.916261 3.408240 4.996513 3.722349 4.284367 10 H 2.672744 2.762183 3.729166 2.091270 3.848324 11 C 2.117993 2.707337 2.579861 2.361356 3.434810 12 C 2.897703 3.046205 3.683546 2.904917 3.900808 13 H 2.382891 3.392071 2.597349 2.303510 4.151015 14 H 2.404136 2.760737 2.557796 3.039383 3.144206 15 H 3.566362 3.877090 4.378311 3.235903 4.836422 16 H 3.579962 3.338078 4.354913 3.793883 4.005685 6 7 8 9 10 6 C 0.000000 7 C 1.382259 0.000000 8 H 1.101747 2.151699 0.000000 9 H 2.153218 1.099007 2.475871 0.000000 10 H 2.168841 1.100763 3.112016 1.851752 0.000000 11 C 3.040787 2.894473 3.891501 3.676414 2.918002 12 C 2.707664 2.113340 3.434225 2.570614 2.364873 13 H 3.869564 3.564463 4.826107 4.375604 3.250468 14 H 3.324635 3.570014 3.985478 4.339188 3.802070 15 H 3.401075 2.390623 4.160681 2.603709 2.314049 16 H 2.763695 2.396093 3.145748 2.538854 3.037959 11 12 13 14 15 11 C 0.000000 12 C 1.383085 0.000000 13 H 1.099825 2.153774 0.000000 14 H 1.099491 2.154960 1.859554 0.000000 15 H 2.154947 1.100308 2.480784 3.101096 0.000000 16 H 2.154336 1.099770 3.099939 2.482368 1.857967 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412291 -1.406448 0.513730 2 6 0 1.269386 -0.672920 -0.284685 3 1 0 0.327515 -2.493047 0.375115 4 1 0 0.102002 -1.040663 1.504523 5 1 0 1.871813 -1.185577 -1.051690 6 6 0 1.238119 0.723883 -0.287864 7 6 0 0.351534 1.420910 0.511360 8 1 0 1.814745 1.260649 -1.058079 9 1 0 0.216843 2.502235 0.368492 10 1 0 0.066597 1.050304 1.507925 11 6 0 -1.437389 -0.720798 -0.257283 12 6 0 -1.468550 0.661908 -0.248520 13 1 0 -1.967534 -1.285967 0.523195 14 1 0 -1.267998 -1.261396 -1.199589 15 1 0 -2.028181 1.194046 0.535266 16 1 0 -1.328157 1.220204 -1.185584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3775952 3.8676316 2.4582660 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2470052482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999490 0.000478 0.000903 0.031917 Ang= 3.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111664123216 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000570016 -0.000291752 0.000638313 2 6 0.000331859 0.000493618 -0.000111745 3 1 -0.000041182 -0.000092680 0.000041541 4 1 -0.000300151 0.000101737 -0.000537383 5 1 -0.000001671 0.000022009 -0.000009561 6 6 -0.000429302 0.000131874 -0.000417174 7 6 0.000169784 -0.000581483 0.000673923 8 1 -0.000075406 0.000043466 0.000016415 9 1 0.000015891 0.000067161 -0.000050571 10 1 -0.000061313 0.000087577 -0.000261732 11 6 -0.000708829 0.000101879 -0.000715824 12 6 0.000917376 0.000460795 -0.000073346 13 1 -0.000286182 -0.000350019 0.000509448 14 1 -0.000059885 -0.000107866 0.000090904 15 1 -0.000030926 -0.000011994 -0.000014165 16 1 -0.000010079 -0.000074321 0.000220957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000917376 RMS 0.000338662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001120096 RMS 0.000291986 Search for a saddle point. Step number 26 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 20 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.34570 0.00878 0.01298 0.01815 0.01902 Eigenvalues --- 0.02695 0.03414 0.03920 0.04839 0.06246 Eigenvalues --- 0.06729 0.07526 0.08527 0.09400 0.10696 Eigenvalues --- 0.11206 0.11277 0.11713 0.12394 0.12891 Eigenvalues --- 0.14510 0.15924 0.18014 0.25387 0.30107 Eigenvalues --- 0.31493 0.33424 0.34069 0.34877 0.35136 Eigenvalues --- 0.35828 0.35975 0.37489 0.37895 0.41628 Eigenvalues --- 0.48282 0.58206 0.74404 0.78888 0.90077 Eigenvalues --- 1.20278 1.90136 Eigenvectors required to have negative eigenvalues: A20 R11 R6 D13 R5 1 0.40199 -0.29629 0.29336 -0.25108 0.24585 D4 D18 A7 D15 D17 1 0.23404 0.22824 0.21285 -0.21234 -0.20248 RFO step: Lambda0=3.989162075D-06 Lambda=-1.56075635D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00292065 RMS(Int)= 0.00000517 Iteration 2 RMS(Cart)= 0.00000743 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61175 0.00021 0.00000 -0.00024 -0.00024 2.61151 R2 2.07620 0.00005 0.00000 0.00018 0.00018 2.07638 R3 2.08020 -0.00005 0.00000 -0.00002 -0.00002 2.08019 R4 2.08216 0.00002 0.00000 -0.00007 -0.00007 2.08209 R5 2.64024 -0.00039 0.00000 0.00030 0.00030 2.64054 R6 4.35300 0.00003 0.00000 0.01705 0.01705 4.37005 R7 2.61209 0.00044 0.00000 -0.00057 -0.00057 2.61152 R8 2.08200 0.00001 0.00000 0.00006 0.00006 2.08206 R9 2.07682 0.00001 0.00000 -0.00022 -0.00022 2.07660 R10 2.08014 0.00007 0.00000 -0.00006 -0.00006 2.08008 R11 2.61365 0.00089 0.00000 0.00013 0.00013 2.61378 R12 2.07837 0.00029 0.00000 0.00000 0.00000 2.07836 R13 2.07774 0.00000 0.00000 0.00014 0.00014 2.07788 R14 2.07928 0.00000 0.00000 -0.00021 -0.00021 2.07907 R15 2.07826 0.00006 0.00000 -0.00039 -0.00039 2.07787 A1 2.09425 0.00024 0.00000 0.00005 0.00005 2.09430 A2 2.11578 -0.00033 0.00000 -0.00074 -0.00074 2.11504 A3 2.00473 0.00003 0.00000 -0.00050 -0.00050 2.00423 A4 2.08779 0.00030 0.00000 0.00029 0.00029 2.08807 A5 2.11536 -0.00056 0.00000 -0.00062 -0.00062 2.11474 A6 2.06668 0.00025 0.00000 0.00056 0.00056 2.06724 A7 1.40445 -0.00043 0.00000 -0.00330 -0.00330 1.40115 A8 2.11435 -0.00019 0.00000 0.00009 0.00009 2.11444 A9 2.06798 -0.00001 0.00000 -0.00107 -0.00107 2.06690 A10 2.08774 0.00017 0.00000 0.00079 0.00079 2.08853 A11 2.09393 0.00000 0.00000 0.00040 0.00040 2.09433 A12 2.11732 -0.00025 0.00000 -0.00085 -0.00085 2.11647 A13 2.00119 0.00014 0.00000 0.00100 0.00100 2.00219 A14 2.09252 0.00066 0.00000 0.00138 0.00138 2.09390 A15 2.09491 -0.00023 0.00000 0.00052 0.00052 2.09543 A16 2.01506 -0.00046 0.00000 -0.00283 -0.00283 2.01223 A17 2.09378 -0.00005 0.00000 -0.00009 -0.00009 2.09369 A18 2.09351 -0.00006 0.00000 0.00121 0.00120 2.09471 A19 2.01126 0.00003 0.00000 0.00083 0.00083 2.01209 A20 1.38424 -0.00043 0.00000 -0.00284 -0.00284 1.38140 D1 -0.01022 -0.00001 0.00000 -0.00243 -0.00243 -0.01265 D2 2.95371 -0.00009 0.00000 -0.00089 -0.00089 2.95281 D3 2.72252 -0.00015 0.00000 -0.00594 -0.00594 2.71658 D4 -0.59674 -0.00023 0.00000 -0.00440 -0.00440 -0.60114 D5 2.13844 0.00003 0.00000 0.00281 0.00281 2.14125 D6 -1.39241 -0.00005 0.00000 -0.00040 -0.00040 -1.39281 D7 0.00398 -0.00009 0.00000 -0.00179 -0.00179 0.00219 D8 -2.96361 0.00005 0.00000 -0.00058 -0.00058 -2.96419 D9 2.96999 -0.00016 0.00000 -0.00029 -0.00029 2.96970 D10 0.00241 -0.00002 0.00000 0.00091 0.00091 0.00332 D11 -0.85688 0.00112 0.00000 0.00261 0.00261 -0.85427 D12 -2.95339 0.00001 0.00000 0.00178 0.00178 -2.95161 D13 0.60444 0.00029 0.00000 0.00002 0.00002 0.60446 D14 0.01225 -0.00015 0.00000 0.00038 0.00038 0.01263 D15 -2.71310 0.00013 0.00000 -0.00138 -0.00138 -2.71448 D16 -0.00628 0.00010 0.00000 0.00648 0.00648 0.00020 D17 -2.69724 0.00030 0.00000 0.00135 0.00135 -2.69589 D18 2.69564 -0.00009 0.00000 0.00338 0.00338 2.69902 D19 0.00468 0.00011 0.00000 -0.00175 -0.00175 0.00293 D20 -1.57492 -0.00003 0.00000 -0.00436 -0.00436 -1.57928 D21 1.98707 0.00011 0.00000 -0.00216 -0.00216 1.98491 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.009320 0.001800 NO RMS Displacement 0.002922 0.001200 NO Predicted change in Energy=-5.809268D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134534 -1.446562 0.000390 2 6 0 -0.450143 -0.246447 -0.033130 3 1 0 -2.223039 -1.454164 0.150057 4 1 0 -0.728001 -2.348208 -0.482825 5 1 0 -1.003547 0.699678 0.078867 6 6 0 0.946202 -0.209033 0.003059 7 6 0 1.690902 -1.371190 0.071034 8 1 0 1.441231 0.764922 0.145439 9 1 0 2.768972 -1.321550 0.278055 10 1 0 1.361365 -2.291291 -0.435353 11 6 0 -0.436930 -2.184839 1.859898 12 6 0 0.945486 -2.152750 1.891740 13 1 0 -0.960445 -3.135058 1.679266 14 1 0 -1.018103 -1.423599 2.400077 15 1 0 1.520265 -3.077871 1.736142 16 1 0 1.464549 -1.367278 2.459757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381952 0.000000 3 H 1.098773 2.152974 0.000000 4 H 1.100787 2.167217 1.853374 0.000000 5 H 2.151665 1.101795 2.476139 3.111436 0.000000 6 C 2.420939 1.397314 3.408232 2.759549 2.152446 7 C 2.827324 2.420737 3.915618 2.666911 3.398325 8 H 3.397980 2.152220 4.283835 3.846020 2.446555 9 H 3.915365 3.408134 4.995413 3.723142 4.284500 10 H 2.670759 2.761291 3.727123 2.090680 3.847483 11 C 2.118838 2.709445 2.578300 2.366383 3.437087 12 C 2.898687 3.047440 3.682531 2.911584 3.901485 13 H 2.387456 3.396583 2.599620 2.312531 4.155518 14 H 2.402619 2.762021 2.552527 3.041412 3.145875 15 H 3.566786 3.876827 4.377718 3.242055 4.835914 16 H 3.579106 3.337183 4.352076 3.798459 4.004053 6 7 8 9 10 6 C 0.000000 7 C 1.381958 0.000000 8 H 1.101778 2.151941 0.000000 9 H 2.153093 1.098889 2.476660 0.000000 10 H 2.168032 1.100731 3.111935 1.852217 0.000000 11 C 3.043799 2.896503 3.894606 3.677676 2.917769 12 C 2.710194 2.116944 3.436297 2.572931 2.368018 13 H 3.873834 3.567531 4.830167 4.377300 3.251824 14 H 3.328567 3.572939 3.990156 4.342272 3.801897 15 H 3.400493 2.390494 4.159765 2.601913 2.315026 16 H 2.765064 2.399427 3.146886 2.542329 3.040742 11 12 13 14 15 11 C 0.000000 12 C 1.383155 0.000000 13 H 1.099823 2.154681 0.000000 14 H 1.099565 2.155400 1.857952 0.000000 15 H 2.154862 1.100196 2.482021 3.101731 0.000000 16 H 2.154961 1.099561 3.100775 2.484007 1.858185 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401286 -1.409074 0.513223 2 6 0 1.263843 -0.683150 -0.286040 3 1 0 0.305440 -2.494707 0.373523 4 1 0 0.099727 -1.042334 1.506347 5 1 0 1.861391 -1.200841 -1.053429 6 6 0 1.245016 0.714037 -0.287694 7 6 0 0.364781 1.418014 0.511938 8 1 0 1.825973 1.245453 -1.058409 9 1 0 0.238300 2.500253 0.369393 10 1 0 0.076939 1.048221 1.507934 11 6 0 -1.445297 -0.709287 -0.254830 12 6 0 -1.464618 0.673724 -0.250152 13 1 0 -1.982022 -1.268920 0.525136 14 1 0 -1.280821 -1.254632 -1.195357 15 1 0 -2.016789 1.212841 0.533998 16 1 0 -1.318209 1.229083 -1.187797 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3779388 3.8616327 2.4561702 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2222094527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000102 -0.000296 0.004176 Ang= 0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111657102266 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242607 -0.000112154 0.000238544 2 6 0.000076806 0.000236509 -0.000201519 3 1 -0.000015084 -0.000076305 0.000021324 4 1 -0.000201973 -0.000027301 -0.000153760 5 1 0.000037280 0.000026492 0.000098943 6 6 -0.000220749 0.000165433 -0.000186407 7 6 0.000188651 -0.000249815 0.000359128 8 1 0.000003060 0.000007441 0.000019546 9 1 0.000054171 0.000041632 -0.000066984 10 1 -0.000016073 0.000000633 -0.000085424 11 6 -0.000124194 0.000159989 -0.000246572 12 6 0.000044359 0.000175353 -0.000226587 13 1 -0.000134186 -0.000309214 0.000135848 14 1 0.000056700 -0.000001364 0.000095130 15 1 0.000017392 -0.000045679 0.000060753 16 1 -0.000008769 0.000008350 0.000138037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359128 RMS 0.000146118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515614 RMS 0.000128128 Search for a saddle point. Step number 27 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 20 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.35433 0.00565 0.01043 0.01548 0.02090 Eigenvalues --- 0.02733 0.03499 0.03956 0.04868 0.05999 Eigenvalues --- 0.06648 0.07572 0.08221 0.09138 0.10721 Eigenvalues --- 0.11209 0.11263 0.11716 0.12387 0.12956 Eigenvalues --- 0.14401 0.15865 0.18049 0.25610 0.30121 Eigenvalues --- 0.31492 0.33405 0.34076 0.34857 0.35124 Eigenvalues --- 0.35821 0.35960 0.37489 0.37896 0.41487 Eigenvalues --- 0.48326 0.58472 0.74682 0.78810 0.90353 Eigenvalues --- 1.20122 1.90345 Eigenvectors required to have negative eigenvalues: A20 R11 R6 R5 D4 1 -0.40837 0.29286 -0.27032 -0.24877 -0.24354 D13 D18 A7 D17 D15 1 0.24029 -0.22359 -0.22095 0.21605 0.21132 RFO step: Lambda0=3.133232874D-07 Lambda=-6.45469993D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00329445 RMS(Int)= 0.00000765 Iteration 2 RMS(Cart)= 0.00001705 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61151 0.00026 0.00000 -0.00007 -0.00007 2.61144 R2 2.07638 0.00002 0.00000 0.00028 0.00028 2.07666 R3 2.08019 -0.00001 0.00000 -0.00005 -0.00005 2.08013 R4 2.08209 0.00001 0.00000 0.00010 0.00010 2.08219 R5 2.64054 0.00001 0.00000 0.00061 0.00061 2.64116 R6 4.37005 -0.00002 0.00000 0.01478 0.01478 4.38483 R7 2.61152 0.00031 0.00000 -0.00044 -0.00044 2.61108 R8 2.08206 0.00001 0.00000 0.00013 0.00013 2.08219 R9 2.07660 0.00004 0.00000 -0.00005 -0.00005 2.07655 R10 2.08008 0.00004 0.00000 0.00005 0.00005 2.08013 R11 2.61378 0.00006 0.00000 -0.00103 -0.00103 2.61275 R12 2.07836 0.00022 0.00000 0.00044 0.00044 2.07881 R13 2.07788 0.00002 0.00000 0.00041 0.00041 2.07828 R14 2.07907 0.00004 0.00000 0.00008 0.00008 2.07915 R15 2.07787 0.00007 0.00000 0.00032 0.00032 2.07819 A1 2.09430 0.00005 0.00000 -0.00051 -0.00051 2.09379 A2 2.11504 0.00003 0.00000 0.00065 0.00065 2.11569 A3 2.00423 -0.00009 0.00000 -0.00194 -0.00195 2.00228 A4 2.08807 0.00001 0.00000 -0.00046 -0.00046 2.08761 A5 2.11474 0.00008 0.00000 0.00059 0.00058 2.11533 A6 2.06724 -0.00010 0.00000 -0.00118 -0.00119 2.06605 A7 1.40115 -0.00015 0.00000 -0.00414 -0.00414 1.39700 A8 2.11444 0.00017 0.00000 0.00105 0.00105 2.11549 A9 2.06690 -0.00008 0.00000 -0.00047 -0.00047 2.06644 A10 2.08853 -0.00010 0.00000 -0.00041 -0.00041 2.08812 A11 2.09433 -0.00004 0.00000 0.00030 0.00030 2.09463 A12 2.11647 -0.00005 0.00000 -0.00014 -0.00015 2.11632 A13 2.00219 0.00004 0.00000 0.00064 0.00064 2.00283 A14 2.09390 0.00023 0.00000 0.00109 0.00109 2.09498 A15 2.09543 -0.00017 0.00000 -0.00281 -0.00281 2.09262 A16 2.01223 -0.00007 0.00000 0.00080 0.00080 2.01302 A17 2.09369 0.00001 0.00000 0.00198 0.00198 2.09567 A18 2.09471 -0.00009 0.00000 -0.00009 -0.00009 2.09462 A19 2.01209 0.00001 0.00000 -0.00143 -0.00143 2.01066 A20 1.38140 -0.00033 0.00000 -0.00310 -0.00310 1.37830 D1 -0.01265 0.00002 0.00000 0.00615 0.00615 -0.00650 D2 2.95281 -0.00005 0.00000 -0.00095 -0.00095 2.95187 D3 2.71658 -0.00004 0.00000 0.00062 0.00062 2.71720 D4 -0.60114 -0.00011 0.00000 -0.00647 -0.00647 -0.60762 D5 2.14125 0.00009 0.00000 0.00406 0.00406 2.14531 D6 -1.39281 0.00006 0.00000 -0.00092 -0.00092 -1.39373 D7 0.00219 -0.00007 0.00000 -0.00031 -0.00031 0.00189 D8 -2.96419 0.00000 0.00000 -0.00140 -0.00140 -2.96559 D9 2.96970 -0.00013 0.00000 -0.00725 -0.00725 2.96245 D10 0.00332 -0.00006 0.00000 -0.00834 -0.00834 -0.00502 D11 -0.85427 0.00052 0.00000 0.00219 0.00219 -0.85208 D12 -2.95161 -0.00004 0.00000 0.00228 0.00228 -2.94933 D13 0.60446 0.00010 0.00000 -0.00012 -0.00012 0.60435 D14 0.01263 -0.00011 0.00000 0.00338 0.00338 0.01601 D15 -2.71448 0.00003 0.00000 0.00099 0.00099 -2.71349 D16 0.00020 -0.00004 0.00000 0.00459 0.00459 0.00478 D17 -2.69589 0.00012 0.00000 0.00377 0.00377 -2.69213 D18 2.69902 -0.00009 0.00000 0.00240 0.00240 2.70143 D19 0.00293 0.00008 0.00000 0.00158 0.00158 0.00452 D20 -1.57928 0.00004 0.00000 -0.00202 -0.00202 -1.58130 D21 1.98491 0.00012 0.00000 0.00095 0.00096 1.98587 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.009615 0.001800 NO RMS Displacement 0.003291 0.001200 NO Predicted change in Energy=-3.070316D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134013 -1.447384 0.000772 2 6 0 -0.449663 -0.247330 -0.034092 3 1 0 -2.222497 -1.454339 0.151713 4 1 0 -0.731074 -2.348346 -0.486650 5 1 0 -1.002631 0.698378 0.083955 6 6 0 0.946995 -0.209043 0.001615 7 6 0 1.693496 -1.369692 0.070819 8 1 0 1.441095 0.765813 0.141579 9 1 0 2.771148 -1.318484 0.279489 10 1 0 1.365092 -2.290968 -0.434230 11 6 0 -0.438655 -2.185730 1.859742 12 6 0 0.943235 -2.153978 1.891045 13 1 0 -0.963698 -3.136186 1.683423 14 1 0 -1.016918 -1.421692 2.399530 15 1 0 1.519624 -3.078111 1.735229 16 1 0 1.462691 -1.368149 2.458535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381912 0.000000 3 H 1.098922 2.152751 0.000000 4 H 1.100760 2.167549 1.852323 0.000000 5 H 2.151389 1.101849 2.475248 3.111568 0.000000 6 C 2.421587 1.397639 3.408662 2.762415 2.152031 7 C 2.829443 2.421535 3.917743 2.673401 3.397968 8 H 3.398419 2.152274 4.283817 3.848503 2.445336 9 H 3.917216 3.408714 4.997127 3.730033 4.283383 10 H 2.673272 2.762227 3.730157 2.097606 3.848482 11 C 2.117651 2.710004 2.575731 2.370128 3.433594 12 C 2.896094 3.046575 3.679216 2.914536 3.897165 13 H 2.390056 3.399938 2.599869 2.320350 4.154960 14 H 2.401751 2.761054 2.550915 3.044738 3.139552 15 H 3.565025 3.875811 4.375801 3.245758 4.832220 16 H 3.576275 3.335643 4.348502 3.800987 3.998371 6 7 8 9 10 6 C 0.000000 7 C 1.381723 0.000000 8 H 1.101848 2.151533 0.000000 9 H 2.153046 1.098863 2.476358 0.000000 10 H 2.167758 1.100760 3.111469 1.852597 0.000000 11 C 3.046302 2.900384 3.898352 3.681324 2.920083 12 C 2.711592 2.119250 3.440010 2.576127 2.367199 13 H 3.879097 3.575147 4.835898 4.384535 3.259158 14 H 3.328283 3.573785 3.990657 4.342196 3.802605 15 H 3.400717 2.391482 4.161927 2.604185 2.313013 16 H 2.765127 2.398846 3.150006 2.542197 3.037961 11 12 13 14 15 11 C 0.000000 12 C 1.382609 0.000000 13 H 1.100057 2.155048 0.000000 14 H 1.099779 2.153369 1.858798 0.000000 15 H 2.155622 1.100239 2.484542 3.101462 0.000000 16 H 2.154555 1.099730 3.100664 2.480888 1.857521 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371951 -1.416276 0.513411 2 6 0 1.249834 -0.708099 -0.285018 3 1 0 0.253833 -2.499716 0.372573 4 1 0 0.081286 -1.047045 1.508827 5 1 0 1.832262 -1.237258 -1.056276 6 6 0 1.260089 0.689501 -0.287215 7 6 0 0.394422 1.413076 0.510418 8 1 0 1.853947 1.207982 -1.057006 9 1 0 0.289685 2.497277 0.365369 10 1 0 0.097443 1.050497 1.506415 11 6 0 -1.459870 -0.681886 -0.254410 12 6 0 -1.451217 0.700686 -0.249409 13 1 0 -2.010962 -1.231853 0.522739 14 1 0 -1.304145 -1.227662 -1.196425 15 1 0 -1.991551 1.252587 0.534154 16 1 0 -1.293050 1.253183 -1.187032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3758697 3.8605430 2.4542963 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2055453409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.000223 -0.000012 0.009963 Ang= 1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111657927548 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038271 -0.000105264 -0.000148515 2 6 0.000394620 0.000136209 0.000344904 3 1 -0.000001633 -0.000029329 0.000069790 4 1 0.000049901 -0.000054425 0.000078631 5 1 0.000012211 0.000041011 -0.000138479 6 6 -0.000366140 0.000195516 -0.000301229 7 6 -0.000084280 -0.000298091 0.000106303 8 1 -0.000031761 -0.000001680 0.000111745 9 1 0.000024096 0.000020021 -0.000069285 10 1 -0.000004694 0.000017013 -0.000069504 11 6 -0.000364098 0.000254551 -0.000159172 12 6 0.000760177 0.000079827 0.000080300 13 1 -0.000050376 -0.000050841 -0.000044615 14 1 -0.000111365 -0.000144351 0.000042134 15 1 -0.000126217 -0.000062719 0.000020360 16 1 -0.000062169 0.000002553 0.000076631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760177 RMS 0.000185206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000597726 RMS 0.000191353 Search for a saddle point. Step number 28 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 20 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.36746 0.00528 0.01129 0.01362 0.02145 Eigenvalues --- 0.02815 0.03677 0.04018 0.04914 0.05694 Eigenvalues --- 0.06556 0.07591 0.07926 0.09291 0.10743 Eigenvalues --- 0.11167 0.11277 0.11718 0.12415 0.12934 Eigenvalues --- 0.14427 0.15874 0.18067 0.25549 0.30144 Eigenvalues --- 0.31491 0.33391 0.34123 0.34821 0.35115 Eigenvalues --- 0.35817 0.35938 0.37490 0.37897 0.41406 Eigenvalues --- 0.48381 0.58642 0.74964 0.78722 0.90638 Eigenvalues --- 1.20114 1.90713 Eigenvectors required to have negative eigenvalues: A20 R11 R6 D4 R5 1 -0.41185 0.28587 -0.26333 -0.25338 -0.24890 D17 D13 D18 A7 D6 1 0.22973 0.22835 -0.22571 -0.22174 -0.20919 RFO step: Lambda0=2.030265057D-07 Lambda=-6.70067495D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00335114 RMS(Int)= 0.00000543 Iteration 2 RMS(Cart)= 0.00000706 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61144 0.00007 0.00000 0.00016 0.00016 2.61160 R2 2.07666 0.00001 0.00000 -0.00006 -0.00006 2.07660 R3 2.08013 -0.00003 0.00000 0.00008 0.00008 2.08021 R4 2.08219 0.00001 0.00000 -0.00007 -0.00007 2.08213 R5 2.64116 -0.00047 0.00000 -0.00049 -0.00049 2.64066 R6 4.38483 -0.00002 0.00000 -0.00266 -0.00266 4.38217 R7 2.61108 0.00018 0.00000 0.00024 0.00024 2.61131 R8 2.08219 0.00000 0.00000 -0.00003 -0.00003 2.08217 R9 2.07655 0.00001 0.00000 0.00004 0.00004 2.07659 R10 2.08013 0.00002 0.00000 -0.00009 -0.00009 2.08004 R11 2.61275 0.00058 0.00000 0.00085 0.00085 2.61361 R12 2.07881 0.00017 0.00000 0.00013 0.00013 2.07893 R13 2.07828 -0.00002 0.00000 -0.00018 -0.00018 2.07810 R14 2.07915 -0.00002 0.00000 -0.00007 -0.00007 2.07908 R15 2.07819 0.00001 0.00000 -0.00036 -0.00036 2.07783 A1 2.09379 0.00011 0.00000 0.00069 0.00069 2.09448 A2 2.11569 -0.00024 0.00000 -0.00066 -0.00066 2.11503 A3 2.00228 0.00016 0.00000 0.00056 0.00055 2.00284 A4 2.08761 0.00022 0.00000 0.00083 0.00082 2.08843 A5 2.11533 -0.00040 0.00000 -0.00074 -0.00075 2.11458 A6 2.06605 0.00020 0.00000 0.00061 0.00061 2.06666 A7 1.39700 -0.00012 0.00000 0.00151 0.00151 1.39851 A8 2.11549 -0.00031 0.00000 -0.00053 -0.00053 2.11496 A9 2.06644 0.00012 0.00000 0.00003 0.00003 2.06647 A10 2.08812 0.00018 0.00000 0.00013 0.00013 2.08825 A11 2.09463 -0.00001 0.00000 -0.00034 -0.00034 2.09429 A12 2.11632 -0.00005 0.00000 0.00035 0.00035 2.11667 A13 2.00283 0.00002 0.00000 -0.00033 -0.00033 2.00249 A14 2.09498 0.00004 0.00000 -0.00059 -0.00059 2.09440 A15 2.09262 0.00007 0.00000 0.00178 0.00178 2.09440 A16 2.01302 -0.00020 0.00000 -0.00153 -0.00153 2.01149 A17 2.09567 -0.00016 0.00000 -0.00192 -0.00192 2.09375 A18 2.09462 -0.00004 0.00000 0.00049 0.00049 2.09512 A19 2.01066 0.00013 0.00000 0.00191 0.00191 2.01258 A20 1.37830 0.00060 0.00000 0.00100 0.00100 1.37930 D1 -0.00650 -0.00001 0.00000 -0.00434 -0.00434 -0.01084 D2 2.95187 0.00012 0.00000 0.00015 0.00015 2.95202 D3 2.71720 0.00012 0.00000 -0.00258 -0.00258 2.71462 D4 -0.60762 0.00025 0.00000 0.00191 0.00191 -0.60571 D5 2.14531 0.00010 0.00000 -0.00136 -0.00136 2.14395 D6 -1.39373 0.00021 0.00000 0.00037 0.00037 -1.39336 D7 0.00189 0.00004 0.00000 -0.00139 -0.00139 0.00049 D8 -2.96559 0.00004 0.00000 0.00099 0.00099 -2.96460 D9 2.96245 0.00017 0.00000 0.00307 0.00307 2.96553 D10 -0.00502 0.00017 0.00000 0.00546 0.00546 0.00044 D11 -0.85208 0.00028 0.00000 0.00201 0.00201 -0.85007 D12 -2.94933 -0.00007 0.00000 -0.00138 -0.00138 -2.95072 D13 0.60435 0.00006 0.00000 -0.00037 -0.00037 0.60397 D14 0.01601 -0.00007 0.00000 -0.00381 -0.00381 0.01220 D15 -2.71349 0.00005 0.00000 -0.00280 -0.00280 -2.71629 D16 0.00478 0.00007 0.00000 -0.00107 -0.00107 0.00371 D17 -2.69213 0.00021 0.00000 -0.00279 -0.00278 -2.69491 D18 2.70143 -0.00018 0.00000 -0.00231 -0.00231 2.69911 D19 0.00452 -0.00005 0.00000 -0.00402 -0.00403 0.00049 D20 -1.58130 -0.00028 0.00000 -0.00233 -0.00233 -1.58363 D21 1.98587 -0.00010 0.00000 -0.00194 -0.00194 1.98392 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.008179 0.001800 NO RMS Displacement 0.003352 0.001200 NO Predicted change in Energy=-3.248787D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.133982 -1.446197 0.000799 2 6 0 -0.449318 -0.246192 -0.033007 3 1 0 -2.222284 -1.453848 0.152772 4 1 0 -0.730377 -2.346617 -0.487167 5 1 0 -1.001679 0.700111 0.082762 6 6 0 0.947156 -0.209369 0.001220 7 6 0 1.691968 -1.371307 0.069461 8 1 0 1.442396 0.764617 0.143099 9 1 0 2.770157 -1.321370 0.275754 10 1 0 1.361743 -2.292215 -0.434961 11 6 0 -0.437860 -2.186494 1.859210 12 6 0 0.944339 -2.151855 1.893602 13 1 0 -0.959967 -3.138174 1.680372 14 1 0 -1.020538 -1.426020 2.399088 15 1 0 1.521181 -3.075790 1.738549 16 1 0 1.461291 -1.364518 2.460919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381998 0.000000 3 H 1.098889 2.153220 0.000000 4 H 1.100802 2.167266 1.852659 0.000000 5 H 2.151943 1.101814 2.476755 3.111426 0.000000 6 C 2.420925 1.397379 3.408380 2.760520 2.152153 7 C 2.827776 2.421052 3.916009 2.669986 3.398042 8 H 3.397891 2.152052 4.283872 3.846811 2.445671 9 H 3.915799 3.408279 4.995713 3.726516 4.283735 10 H 2.671006 2.761833 3.727404 2.093478 3.848093 11 C 2.118093 2.710238 2.575436 2.369956 3.436007 12 C 2.898288 3.047237 3.680382 2.917305 3.898698 13 H 2.390404 3.399998 2.600762 2.318944 4.157707 14 H 2.401056 2.762856 2.547725 3.043380 3.144226 15 H 3.567245 3.876584 4.377090 3.248849 4.833620 16 H 3.576912 3.334778 4.347902 3.802517 3.998068 6 7 8 9 10 6 C 0.000000 7 C 1.381848 0.000000 8 H 1.101834 2.151715 0.000000 9 H 2.152963 1.098882 2.476265 0.000000 10 H 2.168038 1.100710 3.112054 1.852374 0.000000 11 C 3.046214 2.898949 3.897365 3.680645 2.917700 12 C 2.711895 2.120306 3.437750 2.576965 2.369839 13 H 3.877444 3.570660 4.833873 4.380360 3.252786 14 H 3.331941 3.576010 3.994298 4.346133 3.802288 15 H 3.400616 2.391712 4.159374 2.603402 2.315936 16 H 2.765651 2.402567 3.147357 2.547535 3.042475 11 12 13 14 15 11 C 0.000000 12 C 1.383061 0.000000 13 H 1.100124 2.155150 0.000000 14 H 1.099683 2.154784 1.857874 0.000000 15 H 2.154820 1.100202 2.482614 3.101353 0.000000 16 H 2.155104 1.099539 3.101225 2.483361 1.858455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380970 -1.414120 0.512834 2 6 0 1.253679 -0.700794 -0.286831 3 1 0 0.267671 -2.498041 0.371994 4 1 0 0.089475 -1.045709 1.508359 5 1 0 1.840741 -1.226222 -1.057077 6 6 0 1.256064 0.696582 -0.287181 7 6 0 0.386486 1.413650 0.512287 8 1 0 1.844650 1.219445 -1.058038 9 1 0 0.276350 2.497664 0.369716 10 1 0 0.091851 1.047768 1.507718 11 6 0 -1.456317 -0.689492 -0.252417 12 6 0 -1.455599 0.693569 -0.251849 13 1 0 -2.003008 -1.239591 0.527836 14 1 0 -1.300557 -1.239031 -1.192123 15 1 0 -1.999057 1.243017 0.531224 16 1 0 -1.299813 1.244329 -1.190668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768569 3.8583949 2.4547030 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2024004025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000057 -0.000175 -0.002793 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655365898 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012135 0.000002325 -0.000045218 2 6 -0.000029631 0.000030819 -0.000021093 3 1 0.000008107 -0.000001769 0.000014222 4 1 -0.000038755 -0.000064929 0.000091242 5 1 0.000000326 -0.000002062 0.000025350 6 6 0.000003003 0.000037993 -0.000041822 7 6 0.000085503 -0.000051786 0.000187672 8 1 0.000004706 0.000001761 0.000006592 9 1 0.000014019 0.000005034 -0.000020634 10 1 -0.000030920 0.000000106 0.000005544 11 6 0.000026172 0.000115347 0.000027489 12 6 -0.000112343 -0.000016870 -0.000295623 13 1 0.000000510 -0.000070571 -0.000059664 14 1 0.000025828 -0.000009928 0.000053561 15 1 0.000035315 0.000014710 0.000055286 16 1 -0.000003974 0.000009818 0.000017098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295623 RMS 0.000064822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612048 RMS 0.000128623 Search for a saddle point. Step number 29 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 20 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.37667 0.00203 0.00958 0.01520 0.02126 Eigenvalues --- 0.02728 0.03875 0.04519 0.04955 0.05426 Eigenvalues --- 0.06426 0.07607 0.07849 0.09918 0.10760 Eigenvalues --- 0.11113 0.11370 0.11763 0.12480 0.12959 Eigenvalues --- 0.14514 0.15903 0.18135 0.25780 0.30179 Eigenvalues --- 0.31490 0.33383 0.34185 0.34794 0.35119 Eigenvalues --- 0.35835 0.35938 0.37492 0.37916 0.41515 Eigenvalues --- 0.48591 0.58927 0.75000 0.78703 0.91091 Eigenvalues --- 1.20562 1.92496 Eigenvectors required to have negative eigenvalues: A20 R11 D4 R5 R6 1 -0.40963 0.28908 -0.25790 -0.25300 -0.24632 D18 D3 D17 A7 D13 1 -0.24050 -0.23546 0.22640 -0.22072 0.21736 RFO step: Lambda0=3.316980761D-07 Lambda=-3.04991957D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00383296 RMS(Int)= 0.00000882 Iteration 2 RMS(Cart)= 0.00001185 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61160 0.00004 0.00000 -0.00034 -0.00034 2.61126 R2 2.07660 -0.00001 0.00000 0.00000 0.00000 2.07660 R3 2.08021 0.00004 0.00000 -0.00021 -0.00021 2.08001 R4 2.08213 0.00000 0.00000 0.00002 0.00002 2.08215 R5 2.64066 0.00008 0.00000 0.00026 0.00026 2.64092 R6 4.38217 -0.00020 0.00000 -0.00982 -0.00982 4.37235 R7 2.61131 0.00008 0.00000 -0.00009 -0.00009 2.61122 R8 2.08217 0.00000 0.00000 0.00011 0.00011 2.08228 R9 2.07659 0.00001 0.00000 -0.00002 -0.00002 2.07657 R10 2.08004 0.00001 0.00000 0.00016 0.00016 2.08020 R11 2.61361 -0.00009 0.00000 -0.00181 -0.00181 2.61180 R12 2.07893 0.00006 0.00000 0.00044 0.00044 2.07937 R13 2.07810 0.00001 0.00000 0.00009 0.00009 2.07819 R14 2.07908 0.00000 0.00000 -0.00008 -0.00008 2.07900 R15 2.07783 0.00001 0.00000 0.00066 0.00066 2.07849 A1 2.09448 0.00003 0.00000 -0.00032 -0.00032 2.09416 A2 2.11503 0.00007 0.00000 0.00127 0.00127 2.11630 A3 2.00284 -0.00009 0.00000 -0.00007 -0.00007 2.00276 A4 2.08843 0.00002 0.00000 0.00014 0.00014 2.08857 A5 2.11458 0.00000 0.00000 0.00090 0.00090 2.11548 A6 2.06666 -0.00003 0.00000 -0.00046 -0.00046 2.06620 A7 1.39851 0.00003 0.00000 0.00292 0.00292 1.40143 A8 2.11496 0.00002 0.00000 0.00020 0.00020 2.11516 A9 2.06647 0.00000 0.00000 -0.00044 -0.00045 2.06603 A10 2.08825 -0.00003 0.00000 -0.00059 -0.00060 2.08765 A11 2.09429 0.00001 0.00000 0.00063 0.00063 2.09491 A12 2.11667 -0.00003 0.00000 -0.00072 -0.00072 2.11596 A13 2.00249 0.00002 0.00000 -0.00016 -0.00016 2.00233 A14 2.09440 0.00003 0.00000 0.00056 0.00056 2.09495 A15 2.09440 0.00002 0.00000 0.00063 0.00063 2.09503 A16 2.01149 0.00000 0.00000 -0.00085 -0.00085 2.01064 A17 2.09375 0.00006 0.00000 0.00271 0.00271 2.09646 A18 2.09512 -0.00005 0.00000 -0.00161 -0.00161 2.09350 A19 2.01258 -0.00003 0.00000 -0.00095 -0.00095 2.01163 A20 1.37930 -0.00061 0.00000 0.00404 0.00404 1.38335 D1 -0.01084 -0.00011 0.00000 -0.00709 -0.00709 -0.01793 D2 2.95202 -0.00019 0.00000 -0.00326 -0.00326 2.94876 D3 2.71462 -0.00011 0.00000 -0.00464 -0.00464 2.70997 D4 -0.60571 -0.00018 0.00000 -0.00082 -0.00081 -0.60652 D5 2.14395 -0.00029 0.00000 -0.00070 -0.00070 2.14325 D6 -1.39336 -0.00027 0.00000 0.00155 0.00155 -1.39181 D7 0.00049 -0.00010 0.00000 0.00067 0.00067 0.00117 D8 -2.96460 -0.00002 0.00000 0.00612 0.00612 -2.95848 D9 2.96553 -0.00017 0.00000 0.00451 0.00451 2.97004 D10 0.00044 -0.00009 0.00000 0.00996 0.00996 0.01040 D11 -0.85007 0.00003 0.00000 0.00255 0.00255 -0.84751 D12 -2.95072 0.00002 0.00000 -0.00174 -0.00174 -2.95246 D13 0.60397 0.00002 0.00000 -0.00101 -0.00101 0.60297 D14 0.01220 -0.00006 0.00000 -0.00724 -0.00724 0.00496 D15 -2.71629 -0.00005 0.00000 -0.00650 -0.00650 -2.72280 D16 0.00371 -0.00010 0.00000 -0.00945 -0.00945 -0.00574 D17 -2.69491 -0.00006 0.00000 -0.00960 -0.00960 -2.70451 D18 2.69911 0.00002 0.00000 -0.00881 -0.00881 2.69031 D19 0.00049 0.00006 0.00000 -0.00896 -0.00896 -0.00847 D20 -1.58363 0.00031 0.00000 0.00221 0.00221 -1.58143 D21 1.98392 0.00019 0.00000 0.00125 0.00125 1.98517 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.010390 0.001800 NO RMS Displacement 0.003834 0.001200 NO Predicted change in Energy=-1.359174D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134695 -1.445225 0.001002 2 6 0 -0.448645 -0.246247 -0.033748 3 1 0 -2.222625 -1.451206 0.155710 4 1 0 -0.733553 -2.347063 -0.486131 5 1 0 -1.000227 0.701093 0.077263 6 6 0 0.947969 -0.209834 0.000854 7 6 0 1.692614 -1.371788 0.069681 8 1 0 1.442943 0.763602 0.147805 9 1 0 2.771089 -1.322485 0.274581 10 1 0 1.361285 -2.292781 -0.434044 11 6 0 -0.437629 -2.187900 1.859590 12 6 0 0.943596 -2.151284 1.892513 13 1 0 -0.959092 -3.139300 1.676025 14 1 0 -1.021473 -1.431302 2.403736 15 1 0 1.524056 -3.073451 1.740772 16 1 0 1.458614 -1.360068 2.456864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381819 0.000000 3 H 1.098891 2.152864 0.000000 4 H 1.100693 2.167776 1.852527 0.000000 5 H 2.151879 1.101825 2.476450 3.111235 0.000000 6 C 2.421504 1.397517 3.408467 2.762683 2.151997 7 C 2.829096 2.421266 3.916989 2.673270 3.398277 8 H 3.397748 2.151944 4.282736 3.849058 2.444987 9 H 3.917277 3.408819 4.996787 3.729740 4.284463 10 H 2.671617 2.761229 3.728333 2.096188 3.847266 11 C 2.119390 2.711986 2.575293 2.369664 3.440855 12 C 2.897521 3.045979 3.678525 2.917037 3.899953 13 H 2.388813 3.399065 2.599526 2.313746 4.160090 14 H 2.405440 2.770166 2.548879 3.045135 3.155952 15 H 3.570277 3.877314 4.379694 3.253234 4.835954 16 H 3.572640 3.328871 4.342250 3.800127 3.994594 6 7 8 9 10 6 C 0.000000 7 C 1.381800 0.000000 8 H 1.101894 2.151355 0.000000 9 H 2.153297 1.098874 2.476247 0.000000 10 H 2.167634 1.100793 3.112345 1.852342 0.000000 11 C 3.047544 2.899611 3.895911 3.681993 2.916822 12 C 2.710650 2.119283 3.433644 2.577663 2.367985 13 H 3.876190 3.568751 4.830929 4.379397 3.248559 14 H 3.338342 3.580171 3.997521 4.350709 3.804297 15 H 3.399926 2.390944 4.155370 2.602055 2.316412 16 H 2.759671 2.398653 3.137192 2.546834 3.039206 11 12 13 14 15 11 C 0.000000 12 C 1.382103 0.000000 13 H 1.100355 2.154824 0.000000 14 H 1.099732 2.154349 1.857610 0.000000 15 H 2.155581 1.100160 2.484865 3.100951 0.000000 16 H 2.153550 1.099890 3.101722 2.481678 1.858158 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376101 -1.416295 0.511907 2 6 0 1.251510 -0.704959 -0.286269 3 1 0 0.257992 -2.499302 0.368010 4 1 0 0.084298 -1.049209 1.507711 5 1 0 1.840764 -1.231959 -1.053776 6 6 0 1.258594 0.692540 -0.286658 7 6 0 0.391215 1.412761 0.512284 8 1 0 1.845238 1.213014 -1.060690 9 1 0 0.285708 2.497407 0.371092 10 1 0 0.094556 1.046954 1.507233 11 6 0 -1.460178 -0.683906 -0.251963 12 6 0 -1.451828 0.698171 -0.251858 13 1 0 -2.005464 -1.231391 0.531430 14 1 0 -1.312160 -1.235206 -1.191947 15 1 0 -1.994365 1.253446 0.527676 16 1 0 -1.289052 1.246365 -1.191403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762917 3.8588882 2.4540821 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2020731334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000027 0.000040 0.001824 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111661087301 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062555 0.000214130 -0.000011009 2 6 -0.000074581 0.000037231 -0.000321345 3 1 -0.000030517 0.000008786 -0.000088407 4 1 0.000070250 -0.000055722 0.000092553 5 1 -0.000019077 -0.000027383 0.000242873 6 6 0.000119261 -0.000119944 0.000364902 7 6 -0.000070055 0.000025611 -0.000358443 8 1 -0.000003867 0.000026871 -0.000243319 9 1 -0.000028202 0.000019491 0.000079401 10 1 0.000014761 0.000017426 -0.000055240 11 6 -0.000750122 -0.000342198 -0.000016861 12 6 0.000809799 0.000327469 0.000387344 13 1 0.000080130 -0.000042533 0.000118907 14 1 0.000036482 0.000114258 -0.000239304 15 1 -0.000089481 -0.000022901 -0.000114946 16 1 -0.000002226 -0.000180592 0.000162894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809799 RMS 0.000222695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001216159 RMS 0.000288661 Search for a saddle point. Step number 30 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 20 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.40103 0.00426 0.01282 0.01500 0.01980 Eigenvalues --- 0.02778 0.03983 0.04680 0.05067 0.05361 Eigenvalues --- 0.06407 0.07591 0.07816 0.10086 0.10762 Eigenvalues --- 0.11060 0.11394 0.11794 0.12512 0.12980 Eigenvalues --- 0.14921 0.15965 0.18259 0.26086 0.30191 Eigenvalues --- 0.31490 0.33375 0.34331 0.34781 0.35117 Eigenvalues --- 0.35830 0.35952 0.37494 0.37961 0.41846 Eigenvalues --- 0.48810 0.59164 0.75042 0.78698 0.91367 Eigenvalues --- 1.20584 1.93768 Eigenvectors required to have negative eigenvalues: A20 R11 R6 D17 R5 1 -0.40665 0.28555 -0.28207 0.25520 -0.25343 D4 D13 D18 D6 A7 1 -0.23617 0.22064 -0.21992 -0.21312 -0.21073 RFO step: Lambda0=8.460842904D-07 Lambda=-1.34906371D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00393877 RMS(Int)= 0.00000851 Iteration 2 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61126 -0.00004 0.00000 0.00014 0.00014 2.61140 R2 2.07660 0.00002 0.00000 0.00000 0.00000 2.07660 R3 2.08001 0.00005 0.00000 0.00019 0.00019 2.08020 R4 2.08215 0.00001 0.00000 0.00003 0.00003 2.08218 R5 2.64092 0.00003 0.00000 0.00002 0.00002 2.64095 R6 4.37235 0.00032 0.00000 0.00529 0.00529 4.37764 R7 2.61122 -0.00011 0.00000 0.00003 0.00003 2.61126 R8 2.08228 -0.00001 0.00000 -0.00011 -0.00011 2.08217 R9 2.07657 -0.00001 0.00000 0.00001 0.00001 2.07658 R10 2.08020 0.00001 0.00000 -0.00007 -0.00007 2.08012 R11 2.61180 0.00073 0.00000 0.00130 0.00130 2.61310 R12 2.07937 -0.00006 0.00000 -0.00037 -0.00037 2.07900 R13 2.07819 -0.00006 0.00000 -0.00009 -0.00009 2.07810 R14 2.07900 -0.00001 0.00000 0.00010 0.00010 2.07910 R15 2.07849 -0.00005 0.00000 -0.00044 -0.00044 2.07805 A1 2.09416 -0.00006 0.00000 0.00037 0.00037 2.09452 A2 2.11630 -0.00015 0.00000 -0.00026 -0.00026 2.11604 A3 2.00276 0.00020 0.00000 -0.00021 -0.00021 2.00256 A4 2.08857 -0.00008 0.00000 -0.00036 -0.00036 2.08821 A5 2.11548 0.00000 0.00000 -0.00037 -0.00037 2.11511 A6 2.06620 0.00008 0.00000 0.00004 0.00003 2.06623 A7 1.40143 0.00031 0.00000 -0.00144 -0.00144 1.40000 A8 2.11516 -0.00002 0.00000 -0.00010 -0.00011 2.11505 A9 2.06603 -0.00002 0.00000 0.00038 0.00038 2.06641 A10 2.08765 0.00007 0.00000 0.00054 0.00054 2.08819 A11 2.09491 -0.00002 0.00000 -0.00040 -0.00040 2.09451 A12 2.11596 0.00000 0.00000 0.00028 0.00028 2.11624 A13 2.00233 0.00003 0.00000 0.00021 0.00021 2.00254 A14 2.09495 -0.00003 0.00000 -0.00051 -0.00051 2.09445 A15 2.09503 -0.00013 0.00000 -0.00049 -0.00049 2.09453 A16 2.01064 0.00007 0.00000 0.00102 0.00102 2.01166 A17 2.09646 -0.00017 0.00000 -0.00203 -0.00203 2.09443 A18 2.09350 0.00008 0.00000 0.00111 0.00111 2.09461 A19 2.01163 0.00004 0.00000 0.00037 0.00037 2.01200 A20 1.38335 0.00122 0.00000 -0.00293 -0.00293 1.38042 D1 -0.01793 0.00033 0.00000 0.00751 0.00751 -0.01042 D2 2.94876 0.00040 0.00000 0.00289 0.00289 2.95165 D3 2.70997 0.00035 0.00000 0.00717 0.00717 2.71714 D4 -0.60652 0.00042 0.00000 0.00255 0.00255 -0.60397 D5 2.14325 0.00061 0.00000 -0.00045 -0.00045 2.14280 D6 -1.39181 0.00057 0.00000 -0.00065 -0.00065 -1.39246 D7 0.00117 0.00020 0.00000 -0.00059 -0.00059 0.00058 D8 -2.95848 -0.00006 0.00000 -0.00583 -0.00583 -2.96431 D9 2.97004 0.00025 0.00000 -0.00519 -0.00519 2.96485 D10 0.01040 0.00000 0.00000 -0.01043 -0.01043 -0.00004 D11 -0.84751 0.00012 0.00000 -0.00312 -0.00312 -0.85064 D12 -2.95246 -0.00006 0.00000 0.00149 0.00149 -2.95098 D13 0.60297 -0.00007 0.00000 0.00120 0.00120 0.60416 D14 0.00496 0.00019 0.00000 0.00677 0.00677 0.01173 D15 -2.72280 0.00018 0.00000 0.00649 0.00649 -2.71631 D16 -0.00574 0.00020 0.00000 0.00763 0.00763 0.00189 D17 -2.70451 0.00033 0.00000 0.00894 0.00894 -2.69557 D18 2.69031 -0.00002 0.00000 0.00793 0.00793 2.69824 D19 -0.00847 0.00011 0.00000 0.00924 0.00924 0.00077 D20 -1.58143 -0.00068 0.00000 -0.00038 -0.00038 -1.58180 D21 1.98517 -0.00042 0.00000 -0.00031 -0.00031 1.98486 Item Value Threshold Converged? Maximum Force 0.001216 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.010708 0.001800 NO RMS Displacement 0.003940 0.001200 NO Predicted change in Energy=-6.322317D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134223 -1.446309 0.000294 2 6 0 -0.449332 -0.246554 -0.033493 3 1 0 -2.222536 -1.453755 0.152205 4 1 0 -0.730755 -2.347887 -0.485627 5 1 0 -1.001650 0.699762 0.082651 6 6 0 0.947269 -0.209293 0.001220 7 6 0 1.692507 -1.370898 0.069874 8 1 0 1.442091 0.764870 0.143344 9 1 0 2.770662 -1.320735 0.276278 10 1 0 1.362511 -2.291767 -0.434868 11 6 0 -0.437980 -2.186132 1.859649 12 6 0 0.944000 -2.152213 1.892688 13 1 0 -0.960791 -3.137327 1.680071 14 1 0 -1.019870 -1.425635 2.400347 15 1 0 1.520849 -3.076152 1.737616 16 1 0 1.461474 -1.365216 2.460224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381894 0.000000 3 H 1.098889 2.153154 0.000000 4 H 1.100794 2.167769 1.852488 0.000000 5 H 2.151738 1.101843 2.476496 3.111991 0.000000 6 C 2.421326 1.397529 3.408687 2.761588 2.152044 7 C 2.828592 2.421221 3.916785 2.671196 3.397981 8 H 3.398113 2.152146 4.283908 3.847872 2.445361 9 H 3.916640 3.408546 4.996511 3.727662 4.283717 10 H 2.671675 2.761661 3.728201 2.094634 3.847899 11 C 2.118796 2.710366 2.576118 2.369008 3.435670 12 C 2.898011 3.046816 3.680228 2.915386 3.898146 13 H 2.389827 3.399186 2.600152 2.316545 4.156522 14 H 2.402864 2.763933 2.549772 3.043514 3.144735 15 H 3.567084 3.876219 4.377057 3.246984 4.833160 16 H 3.577077 3.334849 4.348186 3.801256 3.997995 6 7 8 9 10 6 C 0.000000 7 C 1.381818 0.000000 8 H 1.101836 2.151654 0.000000 9 H 2.153073 1.098880 2.476393 0.000000 10 H 2.167786 1.100754 3.111863 1.852437 0.000000 11 C 3.046402 2.899462 3.897279 3.681218 2.918516 12 C 2.711568 2.119756 3.437684 2.576981 2.368997 13 H 3.877192 3.571134 4.833479 4.381140 3.253563 14 H 3.332406 3.576463 3.994199 4.346356 3.803205 15 H 3.400434 2.391385 4.159490 2.603658 2.315172 16 H 2.765369 2.401497 3.147313 2.546679 3.041357 11 12 13 14 15 11 C 0.000000 12 C 1.382791 0.000000 13 H 1.100160 2.154967 0.000000 14 H 1.099684 2.154627 1.858003 0.000000 15 H 2.155003 1.100212 2.483060 3.101398 0.000000 16 H 2.154651 1.099655 3.101029 2.482802 1.858222 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379056 -1.414975 0.513068 2 6 0 1.252647 -0.702657 -0.286352 3 1 0 0.264338 -2.498722 0.372032 4 1 0 0.085828 -1.046326 1.507986 5 1 0 1.838683 -1.228837 -1.056906 6 6 0 1.257074 0.694864 -0.287232 7 6 0 0.388493 1.413600 0.511772 8 1 0 1.846399 1.216512 -1.058348 9 1 0 0.280052 2.497763 0.369051 10 1 0 0.093555 1.048293 1.507374 11 6 0 -1.457473 -0.687396 -0.253147 12 6 0 -1.454252 0.695389 -0.251006 13 1 0 -2.004127 -1.237461 0.527204 14 1 0 -1.303076 -1.236277 -1.193465 15 1 0 -1.996896 1.245584 0.532122 16 1 0 -1.298029 1.246517 -1.189672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759960 3.8589163 2.4544442 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2014046242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000021 -0.000027 -0.001102 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654869723 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029848 0.000059851 -0.000037505 2 6 0.000000162 -0.000002988 0.000013188 3 1 0.000004361 0.000014955 0.000005146 4 1 -0.000005462 0.000005572 0.000015126 5 1 -0.000005648 -0.000002720 -0.000013156 6 6 -0.000025132 -0.000025300 -0.000027133 7 6 0.000002122 -0.000001756 -0.000026529 8 1 -0.000007510 0.000005126 0.000007766 9 1 0.000000052 0.000008308 0.000001053 10 1 -0.000012653 -0.000003865 0.000009298 11 6 -0.000094954 -0.000015083 0.000042406 12 6 0.000123239 0.000027274 0.000033534 13 1 -0.000007998 -0.000059018 -0.000012083 14 1 0.000015060 0.000001197 -0.000025456 15 1 -0.000009403 0.000000447 0.000006573 16 1 -0.000006084 -0.000011999 0.000007769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123239 RMS 0.000029954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200584 RMS 0.000048775 Search for a saddle point. Step number 31 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 20 22 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.38948 0.00352 0.01221 0.01698 0.02036 Eigenvalues --- 0.02744 0.03919 0.04875 0.04997 0.05321 Eigenvalues --- 0.06361 0.07599 0.07801 0.10246 0.10790 Eigenvalues --- 0.11070 0.11450 0.11885 0.12574 0.13066 Eigenvalues --- 0.14688 0.15949 0.18292 0.26233 0.30197 Eigenvalues --- 0.31489 0.33343 0.34308 0.34780 0.35118 Eigenvalues --- 0.35819 0.35929 0.37493 0.37960 0.41651 Eigenvalues --- 0.48876 0.59191 0.75167 0.78749 0.91802 Eigenvalues --- 1.21140 1.95404 Eigenvectors required to have negative eigenvalues: A20 R11 R6 D17 R5 1 -0.41277 0.28778 -0.25360 0.25227 -0.24967 D4 D18 A7 D6 D13 1 -0.24421 -0.23124 -0.21925 -0.21749 0.21737 RFO step: Lambda0=2.376381955D-08 Lambda=-7.35635342D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00317528 RMS(Int)= 0.00000494 Iteration 2 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61140 -0.00004 0.00000 -0.00009 -0.00009 2.61131 R2 2.07660 0.00000 0.00000 -0.00002 -0.00002 2.07658 R3 2.08020 0.00002 0.00000 0.00013 0.00013 2.08032 R4 2.08218 0.00000 0.00000 -0.00002 -0.00002 2.08217 R5 2.64095 -0.00004 0.00000 -0.00004 -0.00004 2.64090 R6 4.37764 0.00007 0.00000 -0.00692 -0.00692 4.37071 R7 2.61126 -0.00001 0.00000 0.00008 0.00008 2.61133 R8 2.08217 0.00000 0.00000 0.00003 0.00003 2.08220 R9 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 R10 2.08012 0.00000 0.00000 0.00002 0.00002 2.08014 R11 2.61310 0.00011 0.00000 0.00083 0.00083 2.61392 R12 2.07900 0.00003 0.00000 0.00006 0.00006 2.07906 R13 2.07810 -0.00002 0.00000 -0.00018 -0.00018 2.07792 R14 2.07910 -0.00001 0.00000 -0.00011 -0.00011 2.07899 R15 2.07805 -0.00001 0.00000 -0.00002 -0.00002 2.07803 A1 2.09452 -0.00002 0.00000 0.00010 0.00010 2.09463 A2 2.11604 -0.00004 0.00000 0.00017 0.00017 2.11621 A3 2.00256 0.00005 0.00000 0.00007 0.00007 2.00262 A4 2.08821 0.00000 0.00000 0.00015 0.00015 2.08836 A5 2.11511 -0.00002 0.00000 -0.00018 -0.00018 2.11492 A6 2.06623 0.00002 0.00000 0.00004 0.00004 2.06628 A7 1.40000 0.00020 0.00000 0.00311 0.00311 1.40311 A8 2.11505 -0.00001 0.00000 0.00008 0.00008 2.11513 A9 2.06641 -0.00001 0.00000 -0.00011 -0.00011 2.06630 A10 2.08819 0.00001 0.00000 -0.00003 -0.00003 2.08816 A11 2.09451 -0.00001 0.00000 -0.00009 -0.00009 2.09442 A12 2.11624 0.00000 0.00000 -0.00009 -0.00009 2.11615 A13 2.00254 0.00001 0.00000 0.00017 0.00017 2.00271 A14 2.09445 0.00001 0.00000 -0.00032 -0.00032 2.09413 A15 2.09453 -0.00003 0.00000 -0.00051 -0.00051 2.09402 A16 2.01166 0.00001 0.00000 0.00114 0.00114 2.01280 A17 2.09443 -0.00001 0.00000 0.00018 0.00018 2.09461 A18 2.09461 0.00000 0.00000 -0.00046 -0.00046 2.09415 A19 2.01200 0.00000 0.00000 -0.00013 -0.00013 2.01187 A20 1.38042 0.00018 0.00000 0.00174 0.00174 1.38216 D1 -0.01042 0.00002 0.00000 -0.00041 -0.00041 -0.01083 D2 2.95165 0.00005 0.00000 -0.00031 -0.00031 2.95134 D3 2.71714 0.00000 0.00000 0.00056 0.00056 2.71770 D4 -0.60397 0.00003 0.00000 0.00067 0.00067 -0.60330 D5 2.14280 0.00010 0.00000 -0.00100 -0.00100 2.14179 D6 -1.39246 0.00007 0.00000 -0.00007 -0.00007 -1.39254 D7 0.00058 0.00000 0.00000 -0.00036 -0.00036 0.00021 D8 -2.96431 -0.00001 0.00000 0.00005 0.00005 -2.96426 D9 2.96485 0.00002 0.00000 -0.00024 -0.00024 2.96460 D10 -0.00004 0.00002 0.00000 0.00017 0.00017 0.00013 D11 -0.85064 0.00001 0.00000 0.00339 0.00339 -0.84724 D12 -2.95098 0.00000 0.00000 -0.00049 -0.00049 -2.95147 D13 0.60416 -0.00001 0.00000 -0.00050 -0.00050 0.60367 D14 0.01173 0.00000 0.00000 -0.00092 -0.00092 0.01082 D15 -2.71631 -0.00001 0.00000 -0.00092 -0.00092 -2.71723 D16 0.00189 0.00000 0.00000 -0.00463 -0.00463 -0.00274 D17 -2.69557 0.00002 0.00000 -0.00355 -0.00355 -2.69913 D18 2.69824 -0.00002 0.00000 -0.00356 -0.00356 2.69467 D19 0.00077 0.00000 0.00000 -0.00248 -0.00249 -0.00171 D20 -1.58180 -0.00008 0.00000 -0.00135 -0.00135 -1.58315 D21 1.98486 -0.00006 0.00000 -0.00199 -0.00199 1.98287 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.007932 0.001800 NO RMS Displacement 0.003172 0.001200 NO Predicted change in Energy=-3.559451D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134714 -1.444935 0.000714 2 6 0 -0.448901 -0.245766 -0.033287 3 1 0 -2.222892 -1.451656 0.153539 4 1 0 -0.732084 -2.347067 -0.485022 5 1 0 -1.000253 0.701060 0.083209 6 6 0 0.947732 -0.209890 0.000628 7 6 0 1.691961 -1.372202 0.069097 8 1 0 1.443496 0.763821 0.142677 9 1 0 2.770358 -1.322861 0.274422 10 1 0 1.360512 -2.292957 -0.434922 11 6 0 -0.437962 -2.187929 1.858835 12 6 0 0.944317 -2.150416 1.893748 13 1 0 -0.957718 -3.140191 1.675874 14 1 0 -1.022029 -1.429745 2.400235 15 1 0 1.523869 -3.073013 1.741178 16 1 0 1.458535 -1.361492 2.461550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381847 0.000000 3 H 1.098877 2.153165 0.000000 4 H 1.100861 2.167884 1.852574 0.000000 5 H 2.151785 1.101835 2.476687 3.112214 0.000000 6 C 2.421140 1.397505 3.408552 2.761370 2.152044 7 C 2.828437 2.421286 3.916570 2.670843 3.398033 8 H 3.397930 2.152068 4.283791 3.847698 2.445278 9 H 3.916556 3.408584 4.996373 3.727311 4.283727 10 H 2.671156 2.761571 3.727581 2.093894 3.847831 11 C 2.118989 2.711502 2.576064 2.367593 3.437335 12 C 2.898906 3.046673 3.680735 2.916768 3.897476 13 H 2.389850 3.399680 2.601792 2.312882 4.158557 14 H 2.402213 2.766281 2.547587 3.041423 3.147923 15 H 3.570422 3.877354 4.380367 3.251504 4.833599 16 H 3.575978 3.332772 4.346027 3.801638 3.994530 6 7 8 9 10 6 C 0.000000 7 C 1.381858 0.000000 8 H 1.101850 2.151684 0.000000 9 H 2.153051 1.098878 2.476320 0.000000 10 H 2.167777 1.100765 3.111977 1.852545 0.000000 11 C 3.047247 2.899163 3.898450 3.681307 2.916652 12 C 2.711007 2.119892 3.436308 2.577109 2.369861 13 H 3.876061 3.567676 4.832994 4.377820 3.247684 14 H 3.335583 3.578163 3.998389 4.348873 3.802597 15 H 3.399841 2.390997 4.157278 2.601565 2.317452 16 H 2.764642 2.403837 3.145530 2.550667 3.044140 11 12 13 14 15 11 C 0.000000 12 C 1.383229 0.000000 13 H 1.100193 2.155193 0.000000 14 H 1.099586 2.154625 1.858618 0.000000 15 H 2.155458 1.100156 2.483354 3.101013 0.000000 16 H 2.154754 1.099645 3.101505 2.482260 1.858093 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381098 -1.414985 0.511967 2 6 0 1.253660 -0.701047 -0.287050 3 1 0 0.267292 -2.498690 0.369970 4 1 0 0.087074 -1.047301 1.507081 5 1 0 1.840256 -1.225796 -1.058142 6 6 0 1.256308 0.696456 -0.286620 7 6 0 0.386727 1.413446 0.512933 8 1 0 1.844792 1.219477 -1.057470 9 1 0 0.277397 2.497673 0.371394 10 1 0 0.091800 1.046587 1.507979 11 6 0 -1.457576 -0.688928 -0.251077 12 6 0 -1.454490 0.694296 -0.253021 13 1 0 -2.001984 -1.236456 0.532668 14 1 0 -1.304861 -1.240029 -1.190256 15 1 0 -1.998418 1.246890 0.527443 16 1 0 -1.297715 1.242219 -1.193458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759247 3.8581549 2.4541919 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1978086055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 -0.000030 -0.000511 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655253882 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019341 -0.000025875 -0.000025629 2 6 -0.000004709 -0.000031413 0.000018662 3 1 -0.000001172 0.000017648 -0.000014771 4 1 -0.000039109 0.000068915 -0.000044419 5 1 -0.000011528 -0.000005622 -0.000016035 6 6 0.000041161 -0.000018941 0.000006708 7 6 -0.000032356 0.000049952 0.000049439 8 1 -0.000000155 -0.000001478 -0.000013412 9 1 -0.000004796 -0.000003047 0.000008395 10 1 0.000004051 -0.000005177 0.000041192 11 6 0.000464997 -0.000008555 0.000014745 12 6 -0.000366922 -0.000005350 -0.000000025 13 1 -0.000010668 -0.000012900 0.000091216 14 1 -0.000051685 -0.000004495 -0.000019753 15 1 -0.000014033 -0.000013773 -0.000052444 16 1 0.000007584 0.000000111 -0.000043871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464997 RMS 0.000090179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376062 RMS 0.000101468 Search for a saddle point. Step number 32 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 20 22 23 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.40307 -0.00040 0.01065 0.01770 0.01961 Eigenvalues --- 0.02734 0.03779 0.04740 0.04996 0.06077 Eigenvalues --- 0.06376 0.07588 0.08035 0.10272 0.10754 Eigenvalues --- 0.11018 0.11465 0.11856 0.12587 0.13067 Eigenvalues --- 0.14758 0.15902 0.18365 0.26574 0.30233 Eigenvalues --- 0.31492 0.33325 0.34390 0.34836 0.35108 Eigenvalues --- 0.35795 0.35927 0.37495 0.38050 0.41696 Eigenvalues --- 0.48986 0.59748 0.75079 0.78825 0.91929 Eigenvalues --- 1.21892 1.96902 Eigenvectors required to have negative eigenvalues: A20 R11 R6 D17 R5 1 0.41068 -0.28580 0.26553 -0.26061 0.24752 D4 D18 A7 D6 D3 1 0.24084 0.22974 0.22265 0.21767 0.21352 RFO step: Lambda0=7.490752463D-11 Lambda=-4.00486615D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15157342 RMS(Int)= 0.01746609 Iteration 2 RMS(Cart)= 0.03376786 RMS(Int)= 0.00062401 Iteration 3 RMS(Cart)= 0.00056121 RMS(Int)= 0.00049820 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00049820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61131 -0.00002 0.00000 -0.00827 -0.00827 2.60304 R2 2.07658 0.00000 0.00000 0.00027 0.00027 2.07684 R3 2.08032 0.00000 0.00000 -0.01183 -0.01183 2.06850 R4 2.08217 0.00000 0.00000 0.00352 0.00352 2.08569 R5 2.64090 0.00001 0.00000 -0.01113 -0.01113 2.62977 R6 4.37071 0.00000 0.00000 -0.19950 -0.19950 4.17121 R7 2.61133 -0.00005 0.00000 0.00422 0.00422 2.61556 R8 2.08220 0.00000 0.00000 -0.00074 -0.00074 2.08145 R9 2.07658 0.00000 0.00000 -0.00086 -0.00086 2.07571 R10 2.08014 -0.00002 0.00000 0.00136 0.00136 2.08150 R11 2.61392 -0.00038 0.00000 -0.04251 -0.04251 2.57141 R12 2.07906 -0.00003 0.00000 0.01539 0.01539 2.09445 R13 2.07792 0.00001 0.00000 0.00015 0.00015 2.07807 R14 2.07899 0.00001 0.00000 0.00797 0.00797 2.08697 R15 2.07803 -0.00002 0.00000 0.00226 0.00226 2.08028 A1 2.09463 -0.00001 0.00000 -0.01493 -0.01504 2.07958 A2 2.11621 0.00007 0.00000 0.01589 0.01578 2.13199 A3 2.00262 -0.00007 0.00000 -0.01174 -0.01186 1.99076 A4 2.08836 -0.00001 0.00000 -0.00533 -0.00678 2.08159 A5 2.11492 0.00003 0.00000 0.01042 0.00906 2.12399 A6 2.06628 -0.00003 0.00000 -0.02020 -0.02153 2.04475 A7 1.40311 0.00016 0.00000 0.11852 0.11852 1.52162 A8 2.11513 -0.00001 0.00000 -0.01349 -0.01351 2.10162 A9 2.06630 0.00001 0.00000 0.00125 0.00123 2.06753 A10 2.08816 -0.00001 0.00000 0.01068 0.01066 2.09883 A11 2.09442 0.00000 0.00000 -0.01409 -0.01483 2.07959 A12 2.11615 0.00003 0.00000 -0.02397 -0.02470 2.09145 A13 2.00271 -0.00001 0.00000 0.01483 0.01402 2.01673 A14 2.09413 -0.00005 0.00000 0.01343 0.01287 2.10700 A15 2.09402 0.00011 0.00000 0.07107 0.07084 2.16486 A16 2.01280 -0.00003 0.00000 -0.06366 -0.06444 1.94836 A17 2.09461 -0.00004 0.00000 -0.00994 -0.01009 2.08452 A18 2.09415 0.00005 0.00000 0.00316 0.00301 2.09717 A19 2.01187 0.00001 0.00000 -0.00570 -0.00586 2.00601 A20 1.38216 -0.00033 0.00000 0.08159 0.08159 1.46375 D1 -0.01083 -0.00008 0.00000 0.17656 0.17663 0.16580 D2 2.95134 -0.00011 0.00000 0.07579 0.07566 3.02700 D3 2.71770 -0.00015 0.00000 0.14330 0.14342 2.86113 D4 -0.60330 -0.00018 0.00000 0.04252 0.04245 -0.56086 D5 2.14179 -0.00016 0.00000 -0.04329 -0.04328 2.09851 D6 -1.39254 -0.00022 0.00000 -0.07607 -0.07608 -1.46861 D7 0.00021 -0.00010 0.00000 -0.18516 -0.18541 -0.18520 D8 -2.96426 -0.00004 0.00000 -0.17621 -0.17649 -3.14075 D9 2.96460 -0.00013 0.00000 -0.28325 -0.28297 2.68164 D10 0.00013 -0.00007 0.00000 -0.27430 -0.27405 -0.27392 D11 -0.84724 -0.00020 0.00000 0.12646 0.12646 -0.72079 D12 -2.95147 0.00004 0.00000 0.03234 0.03252 -2.91896 D13 0.60367 0.00000 0.00000 0.09446 0.09432 0.69799 D14 0.01082 -0.00002 0.00000 0.02230 0.02244 0.03326 D15 -2.71723 -0.00006 0.00000 0.08442 0.08425 -2.63298 D16 -0.00274 0.00000 0.00000 -0.22632 -0.22694 -0.22968 D17 -2.69913 -0.00007 0.00000 -0.19308 -0.19376 -2.89289 D18 2.69467 0.00008 0.00000 -0.18891 -0.18823 2.50644 D19 -0.00171 0.00001 0.00000 -0.15567 -0.15506 -0.15677 D20 -1.58315 0.00017 0.00000 -0.05471 -0.05598 -1.63914 D21 1.98287 0.00006 0.00000 -0.12237 -0.12109 1.86178 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.516508 0.001800 NO RMS Displacement 0.152227 0.001200 NO Predicted change in Energy=-1.343291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154610 -1.377491 0.009569 2 6 0 -0.427352 -0.208651 -0.038723 3 1 0 -2.241737 -1.325676 0.162245 4 1 0 -0.816251 -2.294873 -0.482444 5 1 0 -0.916664 0.742863 0.232100 6 6 0 0.963132 -0.214454 -0.094488 7 6 0 1.667948 -1.386846 0.116331 8 1 0 1.491046 0.751574 -0.130647 9 1 0 2.753254 -1.336994 0.278053 10 1 0 1.292986 -2.334339 -0.301911 11 6 0 -0.396956 -2.277564 1.841720 12 6 0 0.951564 -2.120603 1.933665 13 1 0 -0.833629 -3.241281 1.511605 14 1 0 -1.126543 -1.671277 2.397942 15 1 0 1.605547 -3.009514 1.891369 16 1 0 1.372492 -1.260114 2.476090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377470 0.000000 3 H 1.099019 2.140123 0.000000 4 H 1.094602 2.168053 1.840375 0.000000 5 H 2.145236 1.103698 2.457550 3.122258 0.000000 6 C 2.418329 1.391614 3.401752 2.764933 2.134654 7 C 2.824591 2.408830 3.910433 2.711879 3.351012 8 H 3.398833 2.147261 4.281871 3.837736 2.434898 9 H 3.917285 3.389654 4.996346 3.773229 4.218556 10 H 2.646375 2.747250 3.705012 2.117317 3.825819 11 C 2.177372 2.795959 2.670196 2.361747 3.461785 12 C 2.947936 3.073643 3.737246 2.998853 3.819036 13 H 2.415130 3.430076 2.733694 2.207311 4.185383 14 H 2.406537 2.926683 2.522189 2.963406 3.250075 15 H 3.717948 3.962671 4.541672 3.465661 4.816125 16 H 3.533235 3.266389 4.291949 3.822859 3.779901 6 7 8 9 10 6 C 0.000000 7 C 1.384093 0.000000 8 H 1.101458 2.159891 0.000000 9 H 2.145558 1.098421 2.474332 0.000000 10 H 2.155398 1.101484 3.097001 1.861032 0.000000 11 C 3.139293 2.834462 4.078046 3.640542 2.730252 12 C 2.783333 2.086699 3.577964 2.569277 2.271574 13 H 3.869052 3.412273 4.903467 4.244254 2.938345 14 H 3.563885 3.618816 4.372155 4.433790 3.685508 15 H 3.488364 2.405765 4.271702 2.591784 2.316037 16 H 2.805148 2.381559 3.294849 2.596880 2.979525 11 12 13 14 15 11 C 0.000000 12 C 1.360733 0.000000 13 H 1.108337 2.149643 0.000000 14 H 1.099665 2.176229 1.826556 0.000000 15 H 2.132659 1.104376 2.479419 3.084123 0.000000 16 H 2.137422 1.100839 3.118048 2.533838 1.859197 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.496952 -1.414008 0.452435 2 6 0 1.318413 -0.608076 -0.304597 3 1 0 0.486916 -2.496561 0.263173 4 1 0 0.174298 -1.134126 1.460261 5 1 0 1.829290 -1.033942 -1.185387 6 6 0 1.275936 0.779257 -0.204135 7 6 0 0.257694 1.400057 0.498362 8 1 0 1.956303 1.372330 -0.835463 9 1 0 0.118665 2.484511 0.392731 10 1 0 -0.098387 0.965508 1.445801 11 6 0 -1.471993 -0.738547 -0.186278 12 6 0 -1.500738 0.616532 -0.306819 13 1 0 -1.898124 -1.236674 0.707418 14 1 0 -1.393076 -1.430652 -1.037175 15 1 0 -2.137232 1.208607 0.374334 16 1 0 -1.296231 1.089711 -1.279509 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4786747 3.7406750 2.3959881 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9807730498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999567 -0.004852 0.002999 -0.028862 Ang= -3.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.116843965209 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004374191 0.006883103 -0.005535695 2 6 -0.011521596 -0.004059228 0.007628757 3 1 0.000126161 -0.001497280 0.004010663 4 1 0.002327367 -0.002238183 -0.002502086 5 1 -0.001763177 0.001081548 -0.006541726 6 6 0.012611820 -0.003144184 0.006733706 7 6 0.002142390 0.003059281 -0.014652363 8 1 0.000797976 -0.000094747 0.003105304 9 1 0.000418669 -0.001329925 0.000786008 10 1 0.001591891 -0.001413528 -0.001043740 11 6 -0.026313352 -0.009451915 -0.000879288 12 6 0.014929894 0.003377231 0.010551172 13 1 0.003918345 0.001333288 0.002238253 14 1 0.003765090 0.005207955 -0.001514194 15 1 0.000928343 0.002881857 -0.004305840 16 1 0.000414368 -0.000595273 0.001921067 ------------------------------------------------------------------- Cartesian Forces: Max 0.026313352 RMS 0.006573105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022002573 RMS 0.007635186 Search for a saddle point. Step number 33 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.40505 0.00463 0.00971 0.01408 0.01804 Eigenvalues --- 0.02728 0.03763 0.04749 0.04963 0.06133 Eigenvalues --- 0.06749 0.07638 0.08831 0.10276 0.10857 Eigenvalues --- 0.10986 0.11430 0.11945 0.12569 0.13068 Eigenvalues --- 0.14866 0.15956 0.18374 0.26538 0.30219 Eigenvalues --- 0.31493 0.33311 0.34463 0.34901 0.35099 Eigenvalues --- 0.35784 0.35944 0.37494 0.38155 0.41800 Eigenvalues --- 0.48992 0.60519 0.75068 0.78890 0.92154 Eigenvalues --- 1.22365 1.97512 Eigenvectors required to have negative eigenvalues: A20 R11 R6 D17 R5 1 0.40485 -0.29075 0.28191 -0.26834 0.24693 D3 D4 A7 D18 D13 1 0.23109 0.22856 0.22047 0.21960 -0.20754 RFO step: Lambda0=5.501414081D-04 Lambda=-8.51546796D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08588132 RMS(Int)= 0.00355141 Iteration 2 RMS(Cart)= 0.00621920 RMS(Int)= 0.00024920 Iteration 3 RMS(Cart)= 0.00001933 RMS(Int)= 0.00024888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60304 -0.00261 0.00000 0.00751 0.00751 2.61055 R2 2.07684 0.00036 0.00000 0.00069 0.00069 2.07753 R3 2.06850 -0.00292 0.00000 0.01093 0.01093 2.07943 R4 2.08569 0.00011 0.00000 -0.00265 -0.00265 2.08304 R5 2.62977 0.01776 0.00000 0.01350 0.01350 2.64326 R6 4.17121 0.00608 0.00000 0.09096 0.09096 4.26217 R7 2.61556 -0.00042 0.00000 -0.00221 -0.00221 2.61335 R8 2.08145 0.00020 0.00000 0.00109 0.00109 2.08255 R9 2.07571 0.00047 0.00000 0.00151 0.00151 2.07723 R10 2.08150 0.00107 0.00000 0.00035 0.00035 2.08185 R11 2.57141 0.01733 0.00000 0.04975 0.04975 2.62117 R12 2.09445 0.00048 0.00000 -0.01468 -0.01468 2.07977 R13 2.07807 -0.00039 0.00000 -0.00073 -0.00073 2.07733 R14 2.08697 -0.00160 0.00000 -0.00877 -0.00877 2.07820 R15 2.08028 0.00064 0.00000 -0.00242 -0.00242 2.07787 A1 2.07958 0.00264 0.00000 0.00323 0.00323 2.08281 A2 2.13199 -0.00550 0.00000 -0.00779 -0.00779 2.12420 A3 1.99076 0.00592 0.00000 0.00392 0.00392 1.99468 A4 2.08159 -0.00420 0.00000 -0.00236 -0.00260 2.07898 A5 2.12399 0.00281 0.00000 -0.00715 -0.00736 2.11663 A6 2.04475 0.00250 0.00000 0.01879 0.01860 2.06335 A7 1.52162 -0.01581 0.00000 -0.05743 -0.05743 1.46419 A8 2.10162 0.01024 0.00000 0.01679 0.01679 2.11841 A9 2.06753 -0.00472 0.00000 -0.00438 -0.00438 2.06315 A10 2.09883 -0.00439 0.00000 -0.01220 -0.01220 2.08663 A11 2.07959 0.00105 0.00000 0.01302 0.01267 2.09226 A12 2.09145 0.00129 0.00000 0.02381 0.02346 2.11490 A13 2.01673 -0.00209 0.00000 -0.01870 -0.01908 1.99764 A14 2.10700 0.00698 0.00000 -0.00957 -0.00985 2.09715 A15 2.16486 -0.00921 0.00000 -0.06917 -0.06923 2.09563 A16 1.94836 0.00185 0.00000 0.06552 0.06503 2.01338 A17 2.08452 0.00316 0.00000 0.01197 0.01192 2.09645 A18 2.09717 -0.00067 0.00000 -0.00617 -0.00622 2.09094 A19 2.00601 -0.00115 0.00000 0.00197 0.00191 2.00792 A20 1.46375 0.01887 0.00000 -0.04963 -0.04963 1.41412 D1 0.16580 0.00042 0.00000 -0.07048 -0.07039 0.09541 D2 3.02700 0.00542 0.00000 -0.02876 -0.02885 2.99815 D3 2.86113 0.00994 0.00000 -0.07111 -0.07101 2.79011 D4 -0.56086 0.01494 0.00000 -0.02938 -0.02948 -0.59033 D5 2.09851 0.00420 0.00000 0.01003 0.01003 2.10854 D6 -1.46861 0.01268 0.00000 0.00946 0.00946 -1.45915 D7 -0.18520 0.01107 0.00000 0.12789 0.12778 -0.05742 D8 -3.14075 0.00474 0.00000 0.12794 0.12782 -3.01293 D9 2.68164 0.01493 0.00000 0.16563 0.16575 2.84739 D10 -0.27392 0.00860 0.00000 0.16569 0.16580 -0.10812 D11 -0.72079 0.02200 0.00000 -0.01743 -0.01743 -0.73822 D12 -2.91896 -0.00228 0.00000 -0.02267 -0.02260 -2.94155 D13 0.69799 -0.00229 0.00000 -0.05998 -0.06004 0.63795 D14 0.03326 0.00417 0.00000 -0.02182 -0.02175 0.01150 D15 -2.63298 0.00415 0.00000 -0.05913 -0.05920 -2.69218 D16 -0.22968 0.00471 0.00000 0.11251 0.11205 -0.11763 D17 -2.89289 0.00185 0.00000 0.09372 0.09323 -2.79966 D18 2.50644 0.00408 0.00000 0.08658 0.08707 2.59351 D19 -0.15677 0.00121 0.00000 0.06779 0.06825 -0.08852 D20 -1.63914 -0.00541 0.00000 0.00476 0.00387 -1.63526 D21 1.86178 -0.00224 0.00000 0.05477 0.05566 1.91744 Item Value Threshold Converged? Maximum Force 0.022003 0.000450 NO RMS Force 0.007635 0.000300 NO Maximum Displacement 0.385137 0.001800 NO RMS Displacement 0.085246 0.001200 NO Predicted change in Energy=-4.713286D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.149689 -1.414212 0.015974 2 6 0 -0.432349 -0.234018 -0.014806 3 1 0 -2.238801 -1.378907 0.161672 4 1 0 -0.789896 -2.323047 -0.489415 5 1 0 -0.951445 0.714876 0.197790 6 6 0 0.966355 -0.234527 -0.026858 7 6 0 1.686715 -1.411877 0.059239 8 1 0 1.488522 0.730782 0.073158 9 1 0 2.770920 -1.378679 0.237244 10 1 0 1.332614 -2.334058 -0.428476 11 6 0 -0.435212 -2.237241 1.832321 12 6 0 0.941361 -2.088623 1.915366 13 1 0 -0.871490 -3.215697 1.580256 14 1 0 -1.097196 -1.554604 2.383860 15 1 0 1.596939 -2.968323 1.839469 16 1 0 1.366880 -1.237083 2.465682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381443 0.000000 3 H 1.099382 2.145970 0.000000 4 H 1.100386 2.171897 1.847875 0.000000 5 H 2.146014 1.102297 2.458153 3.118866 0.000000 6 C 2.423042 1.398755 3.408544 2.767723 2.151695 7 C 2.836735 2.425544 3.926991 2.695339 3.391484 8 H 3.400651 2.151353 4.283872 3.851434 2.443200 9 H 3.927008 3.410969 5.010291 3.754900 4.270893 10 H 2.684302 2.774235 3.743741 2.123413 3.860716 11 C 2.118247 2.724847 2.603985 2.350239 3.413676 12 C 2.904309 3.008688 3.700348 2.972403 3.793730 13 H 2.402024 3.409908 2.693644 2.255442 4.167374 14 H 2.372625 2.817724 2.504447 2.990092 3.154470 15 H 3.644772 3.877212 4.478186 3.396625 4.770254 16 H 3.516470 3.224311 4.281298 3.816229 3.785249 6 7 8 9 10 6 C 0.000000 7 C 1.382925 0.000000 8 H 1.102036 2.151850 0.000000 9 H 2.152972 1.099221 2.474125 0.000000 10 H 2.168748 1.101668 3.109532 1.850582 0.000000 11 C 3.071124 2.885762 3.950262 3.682483 2.871547 12 C 2.685243 2.111574 3.412061 2.582130 2.388914 13 H 3.853292 3.480182 4.838976 4.294818 3.109720 14 H 3.436918 3.629655 4.153103 4.427327 3.797467 15 H 3.369637 2.366390 4.100608 2.544076 2.369754 16 H 2.716301 2.433889 3.100235 2.637672 3.095267 11 12 13 14 15 11 C 0.000000 12 C 1.387061 0.000000 13 H 1.100568 2.160792 0.000000 14 H 1.099278 2.158791 1.859019 0.000000 15 H 2.159669 1.099734 2.494298 3.090846 0.000000 16 H 2.156154 1.099561 3.115958 2.485797 1.855334 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.287928 -1.452465 0.484873 2 6 0 1.194402 -0.776675 -0.308850 3 1 0 0.129180 -2.528496 0.324880 4 1 0 0.030953 -1.102474 1.495971 5 1 0 1.674420 -1.308233 -1.146756 6 6 0 1.306313 0.616688 -0.258517 7 6 0 0.469462 1.377978 0.536844 8 1 0 1.954597 1.114276 -0.997853 9 1 0 0.447660 2.470757 0.420031 10 1 0 0.137649 1.018074 1.523779 11 6 0 -1.520825 -0.580995 -0.190347 12 6 0 -1.372598 0.792623 -0.313403 13 1 0 -2.064692 -1.003730 0.667996 14 1 0 -1.478211 -1.221729 -1.082566 15 1 0 -1.890213 1.468103 0.383172 16 1 0 -1.129438 1.230530 -1.292252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3577298 3.8763773 2.4597423 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2065565674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997901 0.005064 -0.003454 0.064471 Ang= 7.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112542200209 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000826660 -0.000799209 -0.001792097 2 6 0.003485353 -0.001019007 0.003458839 3 1 0.000195648 -0.000978049 0.002102795 4 1 0.000582759 0.000582202 -0.001503984 5 1 0.000109116 0.000779981 -0.003542727 6 6 -0.002372223 0.001670765 0.001101832 7 6 -0.001148439 -0.000433441 -0.000885966 8 1 0.000085236 -0.000107784 0.000712512 9 1 -0.000149703 0.000125247 0.000376702 10 1 -0.000426134 0.000072309 0.001397197 11 6 0.002249683 0.002046704 -0.000986533 12 6 -0.002436665 -0.001515589 -0.001689431 13 1 0.000733780 -0.000072124 0.001543583 14 1 0.000093981 0.000237821 0.000245651 15 1 -0.000033265 -0.000509819 -0.000706777 16 1 -0.000142466 -0.000080008 0.000168405 ------------------------------------------------------------------- Cartesian Forces: Max 0.003542727 RMS 0.001378113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007913124 RMS 0.002344944 Search for a saddle point. Step number 34 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 20 23 24 25 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.40501 -0.00027 0.00981 0.01736 0.02102 Eigenvalues --- 0.02714 0.03745 0.04786 0.04983 0.06088 Eigenvalues --- 0.06878 0.07781 0.08889 0.10271 0.10963 Eigenvalues --- 0.11014 0.11491 0.12012 0.12572 0.13172 Eigenvalues --- 0.14889 0.16076 0.18417 0.26781 0.30260 Eigenvalues --- 0.31495 0.33345 0.34495 0.34966 0.35141 Eigenvalues --- 0.35869 0.36215 0.37498 0.38308 0.41914 Eigenvalues --- 0.48971 0.61267 0.75123 0.78959 0.92458 Eigenvalues --- 1.23374 1.98684 Eigenvectors required to have negative eigenvalues: A20 R11 R6 D17 D4 1 -0.40917 0.29738 -0.27254 0.25855 -0.24538 R5 D18 A7 D3 D6 1 -0.24428 -0.22270 -0.22143 -0.22140 -0.21378 RFO step: Lambda0=6.945477524D-05 Lambda=-4.23056780D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.18705635 RMS(Int)= 0.04872050 Iteration 2 RMS(Cart)= 0.07175079 RMS(Int)= 0.00306814 Iteration 3 RMS(Cart)= 0.00397136 RMS(Int)= 0.00110926 Iteration 4 RMS(Cart)= 0.00000797 RMS(Int)= 0.00110925 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00065 0.00000 0.00610 0.00610 2.61665 R2 2.07753 0.00005 0.00000 -0.00197 -0.00197 2.07556 R3 2.07943 0.00112 0.00000 0.00199 0.00199 2.08142 R4 2.08304 -0.00006 0.00000 -0.00116 -0.00116 2.08187 R5 2.64326 -0.00403 0.00000 -0.01199 -0.01199 2.63127 R6 4.26217 -0.00137 0.00000 0.20328 0.20328 4.46545 R7 2.61335 -0.00064 0.00000 -0.00706 -0.00706 2.60629 R8 2.08255 0.00001 0.00000 -0.00018 -0.00018 2.08237 R9 2.07723 -0.00008 0.00000 -0.00387 -0.00387 2.07336 R10 2.08185 -0.00054 0.00000 -0.00720 -0.00720 2.07465 R11 2.62117 -0.00295 0.00000 -0.02969 -0.02969 2.59147 R12 2.07977 -0.00063 0.00000 -0.00691 -0.00691 2.07286 R13 2.07733 0.00021 0.00000 0.00337 0.00337 2.08071 R14 2.07820 0.00044 0.00000 0.00312 0.00312 2.08132 R15 2.07787 -0.00003 0.00000 0.00288 0.00288 2.08075 A1 2.08281 0.00106 0.00000 0.04277 0.04252 2.12533 A2 2.12420 0.00156 0.00000 -0.04936 -0.04947 2.07473 A3 1.99468 -0.00240 0.00000 -0.00556 -0.00558 1.98910 A4 2.07898 0.00203 0.00000 0.03366 0.03359 2.11258 A5 2.11663 -0.00176 0.00000 -0.01440 -0.01450 2.10213 A6 2.06335 -0.00028 0.00000 -0.01352 -0.01366 2.04969 A7 1.46419 0.00002 0.00000 -0.16653 -0.16653 1.29766 A8 2.11841 -0.00332 0.00000 -0.03112 -0.03540 2.08301 A9 2.06315 0.00183 0.00000 0.00190 -0.00252 2.06063 A10 2.08663 0.00128 0.00000 0.00172 -0.00271 2.08392 A11 2.09226 -0.00009 0.00000 0.00691 0.00601 2.09827 A12 2.11490 0.00041 0.00000 0.00905 0.00816 2.12306 A13 1.99764 0.00022 0.00000 0.01326 0.01232 2.00996 A14 2.09715 -0.00465 0.00000 -0.02752 -0.02832 2.06883 A15 2.09563 0.00239 0.00000 -0.00828 -0.00905 2.08658 A16 2.01338 0.00218 0.00000 0.00961 0.00868 2.02207 A17 2.09645 -0.00045 0.00000 0.01264 0.01145 2.10790 A18 2.09094 0.00009 0.00000 0.00395 0.00276 2.09370 A19 2.00792 0.00042 0.00000 0.01936 0.01809 2.02601 A20 1.41412 -0.00663 0.00000 -0.04041 -0.04041 1.37371 D1 0.09541 -0.00379 0.00000 -0.13773 -0.13770 -0.04229 D2 2.99815 -0.00385 0.00000 -0.11156 -0.11120 2.88695 D3 2.79011 -0.00382 0.00000 -0.17004 -0.17040 2.61971 D4 -0.59033 -0.00388 0.00000 -0.14387 -0.14390 -0.73424 D5 2.10854 -0.00403 0.00000 0.12408 0.12360 2.23214 D6 -1.45915 -0.00329 0.00000 0.10552 0.10600 -1.35315 D7 -0.05742 -0.00142 0.00000 0.21229 0.21281 0.15539 D8 -3.01293 -0.00032 0.00000 0.38086 0.38067 -2.63226 D9 2.84739 -0.00116 0.00000 0.24450 0.24469 3.09208 D10 -0.10812 -0.00006 0.00000 0.41307 0.41255 0.30443 D11 -0.73822 -0.00791 0.00000 -0.24223 -0.24223 -0.98044 D12 -2.94155 0.00085 0.00000 -0.11570 -0.11591 -3.05746 D13 0.63795 -0.00064 0.00000 -0.19638 -0.19686 0.44109 D14 0.01150 -0.00022 0.00000 -0.28654 -0.28606 -0.27456 D15 -2.69218 -0.00170 0.00000 -0.36722 -0.36701 -3.05920 D16 -0.11763 0.00032 0.00000 0.17608 0.17603 0.05840 D17 -2.79966 0.00007 0.00000 0.08254 0.08212 -2.71753 D18 2.59351 0.00067 0.00000 0.10891 0.10933 2.70284 D19 -0.08852 0.00042 0.00000 0.01537 0.01542 -0.07310 D20 -1.63526 0.00267 0.00000 0.10758 0.10748 -1.52779 D21 1.91744 0.00219 0.00000 0.17543 0.17553 2.09297 Item Value Threshold Converged? Maximum Force 0.007913 0.000450 NO RMS Force 0.002345 0.000300 NO Maximum Displacement 0.629427 0.001800 NO RMS Displacement 0.234492 0.001200 NO Predicted change in Energy=-4.226687D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101131 -1.483330 -0.008753 2 6 0 -0.468161 -0.256415 -0.115234 3 1 0 -2.187706 -1.563399 0.130148 4 1 0 -0.646499 -2.360392 -0.495824 5 1 0 -1.043879 0.682789 -0.103136 6 6 0 0.915166 -0.162730 0.012975 7 6 0 1.669141 -1.316536 0.062088 8 1 0 1.336969 0.776259 0.406237 9 1 0 2.750130 -1.262636 0.241955 10 1 0 1.316855 -2.254326 -0.387064 11 6 0 -0.410429 -2.106451 1.881513 12 6 0 0.953843 -2.245532 1.885163 13 1 0 -1.028146 -3.002699 1.745965 14 1 0 -0.874095 -1.285113 2.449630 15 1 0 1.420851 -3.225753 1.700453 16 1 0 1.581318 -1.498975 2.396358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384669 0.000000 3 H 1.098340 2.173765 0.000000 4 H 1.101438 2.145547 1.844548 0.000000 5 H 2.168929 1.101681 2.531427 3.094037 0.000000 6 C 2.410375 1.392411 3.406379 2.743609 2.136876 7 C 2.776192 2.392354 3.865338 2.600594 3.374177 8 H 3.349968 2.144025 4.239523 3.819219 2.436521 9 H 3.865717 3.390791 4.948251 3.645062 4.277648 10 H 2.565972 2.692922 3.609271 1.969223 3.778932 11 C 2.106763 2.722676 2.553604 2.402488 3.481371 12 C 2.896686 3.159157 3.662610 2.871130 4.064393 13 H 2.322250 3.364480 2.455000 2.363014 4.123378 14 H 2.476789 2.793122 2.680114 3.143840 3.227705 15 H 3.509675 3.960058 4.272114 3.137901 4.960295 16 H 3.602823 3.471659 4.398340 3.750990 4.230747 6 7 8 9 10 6 C 0.000000 7 C 1.379188 0.000000 8 H 1.101940 2.146757 0.000000 9 H 2.151586 1.097176 2.486183 0.000000 10 H 2.167063 1.097859 3.132759 1.852941 0.000000 11 C 3.004444 2.873827 3.679654 3.659141 2.855140 12 C 2.800830 2.167553 3.386035 2.625427 2.301059 13 H 3.852940 3.599159 4.655015 4.423261 3.257132 14 H 3.224669 3.488466 3.648769 4.243742 3.713015 15 H 3.533471 2.528043 4.206915 2.783528 2.304824 16 H 2.812441 2.343034 3.032652 2.462403 2.896193 11 12 13 14 15 11 C 0.000000 12 C 1.371348 0.000000 13 H 1.096909 2.126255 0.000000 14 H 1.101063 2.140651 1.862520 0.000000 15 H 2.153882 1.101384 2.459555 3.097440 0.000000 16 H 2.145029 1.101087 3.081153 2.465285 1.868635 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554470 -1.322699 0.523128 2 6 0 1.387628 -0.518549 -0.236149 3 1 0 0.560940 -2.416736 0.426218 4 1 0 0.222377 -0.962876 1.509742 5 1 0 2.115487 -0.956706 -0.937533 6 6 0 1.158628 0.852197 -0.322287 7 6 0 0.212483 1.432221 0.496578 8 1 0 1.470810 1.373207 -1.241724 9 1 0 -0.036033 2.495213 0.386659 10 1 0 -0.069701 0.983882 1.458171 11 6 0 -1.312057 -0.857252 -0.335875 12 6 0 -1.611946 0.470662 -0.170620 13 1 0 -1.747419 -1.583483 0.361446 14 1 0 -1.074429 -1.239351 -1.340799 15 1 0 -2.230582 0.807540 0.676050 16 1 0 -1.546688 1.159828 -1.026882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4955318 3.7559159 2.4530089 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3148509392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994206 -0.005031 0.000339 -0.107377 Ang= -12.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.118189052517 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000673394 0.007353518 -0.012834270 2 6 -0.018038769 0.000327960 0.006297198 3 1 -0.000140851 0.002876926 -0.000353373 4 1 -0.000532154 -0.003518884 0.004093663 5 1 -0.002632839 -0.001152476 0.002526424 6 6 0.012664264 -0.011665755 0.011394553 7 6 0.007016610 0.004345439 -0.004449290 8 1 0.002432696 0.003268559 -0.010260916 9 1 0.000271656 -0.000903519 0.002542114 10 1 0.002852028 -0.000097814 -0.006123103 11 6 -0.003430030 -0.006422705 0.008541851 12 6 0.004953663 0.005867139 0.003910688 13 1 -0.004289619 -0.002263960 0.000549800 14 1 -0.001365554 0.000965855 -0.004659911 15 1 0.000263445 0.003491228 -0.002785618 16 1 0.000648849 -0.002471511 0.001610190 ------------------------------------------------------------------- Cartesian Forces: Max 0.018038769 RMS 0.005780187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024097603 RMS 0.008090762 Search for a saddle point. Step number 35 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.41045 0.00392 0.01458 0.01620 0.02372 Eigenvalues --- 0.02748 0.03737 0.04783 0.05047 0.06125 Eigenvalues --- 0.06877 0.08024 0.08939 0.10200 0.10937 Eigenvalues --- 0.11045 0.11541 0.12142 0.12369 0.13108 Eigenvalues --- 0.14908 0.16089 0.18574 0.26917 0.30271 Eigenvalues --- 0.31500 0.33357 0.34540 0.34985 0.35150 Eigenvalues --- 0.35873 0.36342 0.37500 0.38388 0.41985 Eigenvalues --- 0.49016 0.61533 0.75174 0.78968 0.92897 Eigenvalues --- 1.23517 1.98788 Eigenvectors required to have negative eigenvalues: A20 R6 R11 D17 R5 1 -0.40236 -0.30629 0.29753 0.25550 -0.24289 D4 D18 D6 D13 A7 1 -0.23220 -0.22690 -0.21437 0.21268 -0.20316 RFO step: Lambda0=1.798192206D-03 Lambda=-1.10211213D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08268707 RMS(Int)= 0.00596661 Iteration 2 RMS(Cart)= 0.00762259 RMS(Int)= 0.00079780 Iteration 3 RMS(Cart)= 0.00004807 RMS(Int)= 0.00079598 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00079598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61665 -0.00327 0.00000 0.00047 0.00047 2.61712 R2 2.07556 -0.00012 0.00000 0.00229 0.00229 2.07785 R3 2.08142 -0.00306 0.00000 -0.00108 -0.00108 2.08033 R4 2.08187 0.00042 0.00000 -0.00004 -0.00004 2.08183 R5 2.63127 0.02410 0.00000 0.01215 0.01215 2.64343 R6 4.46545 0.00755 0.00000 0.02997 0.02997 4.49542 R7 2.60629 0.00246 0.00000 0.00676 0.00676 2.61304 R8 2.08237 0.00005 0.00000 -0.00025 -0.00025 2.08212 R9 2.07336 0.00064 0.00000 0.00213 0.00213 2.07549 R10 2.07465 0.00167 0.00000 0.00530 0.00530 2.07995 R11 2.59147 0.00514 0.00000 0.02497 0.02497 2.61645 R12 2.07286 0.00259 0.00000 0.00265 0.00265 2.07551 R13 2.08071 -0.00111 0.00000 -0.00144 -0.00144 2.07926 R14 2.08132 -0.00253 0.00000 -0.00414 -0.00414 2.07718 R15 2.08075 -0.00056 0.00000 -0.00403 -0.00403 2.07673 A1 2.12533 -0.00476 0.00000 -0.04071 -0.04082 2.08451 A2 2.07473 -0.00018 0.00000 0.03522 0.03520 2.10993 A3 1.98910 0.00703 0.00000 0.01346 0.01351 2.00261 A4 2.11258 -0.00995 0.00000 -0.02385 -0.02434 2.08824 A5 2.10213 0.01227 0.00000 0.01282 0.01240 2.11453 A6 2.04969 -0.00128 0.00000 0.02068 0.02032 2.07001 A7 1.29766 0.00208 0.00000 0.03448 0.03448 1.33215 A8 2.08301 0.01834 0.00000 0.03309 0.02984 2.11284 A9 2.06063 -0.00871 0.00000 0.00391 0.00060 2.06123 A10 2.08392 -0.00585 0.00000 0.00903 0.00576 2.08969 A11 2.09827 0.00037 0.00000 -0.00074 -0.00113 2.09714 A12 2.12306 0.00009 0.00000 -0.00919 -0.00958 2.11349 A13 2.00996 -0.00132 0.00000 -0.00580 -0.00622 2.00374 A14 2.06883 0.01382 0.00000 0.03238 0.03232 2.10115 A15 2.08658 -0.00420 0.00000 0.00551 0.00551 2.09208 A16 2.02207 -0.00779 0.00000 -0.03032 -0.03042 1.99164 A17 2.10790 0.00119 0.00000 -0.01272 -0.01313 2.09477 A18 2.09370 0.00113 0.00000 0.00511 0.00471 2.09841 A19 2.02601 -0.00181 0.00000 -0.00924 -0.00968 2.01633 A20 1.37371 0.02085 0.00000 -0.02466 -0.02466 1.34905 D1 -0.04229 0.00313 0.00000 -0.02743 -0.02694 -0.06924 D2 2.88695 0.00881 0.00000 0.02891 0.02874 2.91569 D3 2.61971 0.01005 0.00000 -0.00416 -0.00399 2.61572 D4 -0.73424 0.01573 0.00000 0.05219 0.05170 -0.68254 D5 2.23214 0.00705 0.00000 -0.04723 -0.04758 2.18456 D6 -1.35315 0.01049 0.00000 -0.04079 -0.04044 -1.39360 D7 0.15539 0.00577 0.00000 -0.05863 -0.05894 0.09645 D8 -2.63226 -0.00454 0.00000 -0.20138 -0.20179 -2.83405 D9 3.09208 0.01013 0.00000 -0.00954 -0.00912 3.08296 D10 0.30443 -0.00017 0.00000 -0.15228 -0.15197 0.15246 D11 -0.98044 0.02219 0.00000 0.07996 0.07996 -0.90048 D12 -3.05746 -0.00254 0.00000 0.04665 0.04647 -3.01099 D13 0.44109 0.00059 0.00000 0.10003 0.09972 0.54081 D14 -0.27456 0.00742 0.00000 0.19036 0.19067 -0.08389 D15 -3.05920 0.01054 0.00000 0.24374 0.24392 -2.81527 D16 0.05840 0.00240 0.00000 0.01759 0.01757 0.07597 D17 -2.71753 0.00118 0.00000 0.07286 0.07269 -2.64484 D18 2.70284 0.00425 0.00000 0.02572 0.02589 2.72873 D19 -0.07310 0.00304 0.00000 0.08100 0.08102 0.00792 D20 -1.52779 -0.00162 0.00000 -0.03129 -0.03147 -1.55925 D21 2.09297 -0.00412 0.00000 -0.04834 -0.04817 2.04480 Item Value Threshold Converged? Maximum Force 0.024098 0.000450 NO RMS Force 0.008091 0.000300 NO Maximum Displacement 0.228201 0.001800 NO RMS Displacement 0.084610 0.001200 NO Predicted change in Energy=-5.776003D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120992 -1.477575 0.004327 2 6 0 -0.454854 -0.264582 -0.049620 3 1 0 -2.210950 -1.489503 0.148755 4 1 0 -0.712697 -2.369320 -0.495663 5 1 0 -1.029365 0.674714 -0.013419 6 6 0 0.939791 -0.200360 0.037575 7 6 0 1.706449 -1.350762 0.066686 8 1 0 1.400154 0.769480 0.285478 9 1 0 2.786176 -1.289564 0.258298 10 1 0 1.380926 -2.264121 -0.454149 11 6 0 -0.440881 -2.148808 1.869411 12 6 0 0.943332 -2.179972 1.870017 13 1 0 -1.017433 -3.076607 1.755096 14 1 0 -0.971317 -1.354339 2.415408 15 1 0 1.472219 -3.125497 1.684291 16 1 0 1.513671 -1.418424 2.419983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384920 0.000000 3 H 1.099549 2.150269 0.000000 4 H 1.100865 2.166878 1.853137 0.000000 5 H 2.154312 1.101658 2.471089 3.098222 0.000000 6 C 2.424708 1.398843 3.406085 2.778388 2.155441 7 C 2.830971 2.421682 3.920714 2.684393 3.404944 8 H 3.388876 2.150030 4.261663 3.863468 2.449669 9 H 3.919926 3.413163 5.002324 3.738508 4.300066 10 H 2.662414 2.744428 3.723587 2.096675 3.826290 11 C 2.095625 2.689458 2.555089 2.390833 3.444363 12 C 2.869773 3.051008 3.659096 2.893911 3.948176 13 H 2.373356 3.388359 2.554155 2.378872 4.147312 14 H 2.418864 2.744207 2.587021 3.093769 3.165380 15 H 3.501809 3.860685 4.312780 3.177713 4.856104 16 H 3.574961 3.362347 4.363064 3.789710 4.095083 6 7 8 9 10 6 C 0.000000 7 C 1.382764 0.000000 8 H 1.101808 2.153395 0.000000 9 H 2.155046 1.098304 2.482229 0.000000 10 H 2.166910 1.100663 3.122523 1.852585 0.000000 11 C 3.009705 2.915085 3.796664 3.707814 2.954862 12 C 2.697539 2.126485 3.379159 2.605099 2.366499 13 H 3.879870 3.639890 4.774608 4.461095 3.360509 14 H 3.261609 3.561873 3.830285 4.333137 3.820355 15 H 3.398761 2.412715 4.139169 2.670316 2.307213 16 H 2.736583 2.362148 3.058745 2.511724 2.998909 11 12 13 14 15 11 C 0.000000 12 C 1.384564 0.000000 13 H 1.098313 2.159111 0.000000 14 H 1.100298 2.155227 1.845087 0.000000 15 H 2.155955 1.099196 2.491138 3.105221 0.000000 16 H 2.157977 1.098956 3.098085 2.485818 1.859316 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318224 -1.413939 0.528660 2 6 0 1.233604 -0.742290 -0.264418 3 1 0 0.177017 -2.495905 0.392939 4 1 0 0.051608 -1.036244 1.527742 5 1 0 1.856573 -1.307598 -0.975745 6 6 0 1.256926 0.655347 -0.317568 7 6 0 0.443879 1.414135 0.504156 8 1 0 1.781321 1.133963 -1.160135 9 1 0 0.382449 2.502133 0.367192 10 1 0 0.155938 1.057709 1.504910 11 6 0 -1.454202 -0.651287 -0.288966 12 6 0 -1.437556 0.731142 -0.213941 13 1 0 -2.046429 -1.239334 0.425007 14 1 0 -1.292360 -1.149514 -1.256558 15 1 0 -1.960670 1.243762 0.605697 16 1 0 -1.270699 1.332377 -1.118584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3608802 3.8919636 2.4704723 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2962597318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996261 0.005299 -0.000630 0.086234 Ang= 9.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112635122596 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341585 0.000038168 0.000561221 2 6 0.003633766 0.002028504 -0.000012345 3 1 -0.000137313 -0.000245316 -0.000611213 4 1 0.000456478 -0.000925928 0.002062488 5 1 0.000133005 -0.000130680 0.002801172 6 6 -0.003860954 -0.001246343 -0.000064899 7 6 -0.002177643 -0.000698057 0.001650609 8 1 0.000682938 0.000486874 -0.003468321 9 1 -0.000301713 -0.000385661 0.001580902 10 1 0.000712759 0.000452956 -0.001466268 11 6 -0.002061921 0.000930769 -0.001716527 12 6 0.001940690 0.001704910 -0.002085169 13 1 0.000174945 -0.002102925 -0.001079869 14 1 0.000548959 0.000861227 -0.000346652 15 1 0.000121841 -0.000359220 0.000357349 16 1 -0.000207421 -0.000409279 0.001837520 ------------------------------------------------------------------- Cartesian Forces: Max 0.003860954 RMS 0.001471148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005266295 RMS 0.001757949 Search for a saddle point. Step number 36 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 22 23 24 25 26 27 28 29 30 31 32 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.40284 0.00835 0.01114 0.01838 0.02653 Eigenvalues --- 0.02889 0.03630 0.04839 0.05273 0.05629 Eigenvalues --- 0.06820 0.08285 0.09026 0.10183 0.10964 Eigenvalues --- 0.11038 0.11655 0.12456 0.12571 0.13248 Eigenvalues --- 0.14917 0.16145 0.18613 0.26891 0.30276 Eigenvalues --- 0.31500 0.33356 0.34570 0.34898 0.35135 Eigenvalues --- 0.35870 0.36277 0.37504 0.38267 0.41998 Eigenvalues --- 0.49113 0.61507 0.75223 0.78947 0.93148 Eigenvalues --- 1.23433 1.98537 Eigenvectors required to have negative eigenvalues: A20 R11 R6 D17 R5 1 0.40143 -0.30220 0.26282 -0.24917 0.24113 D4 D18 D3 D13 D6 1 0.23614 0.23379 0.22291 -0.21871 0.21789 RFO step: Lambda0=1.491618492D-04 Lambda=-2.44545543D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09415857 RMS(Int)= 0.00379792 Iteration 2 RMS(Cart)= 0.00813922 RMS(Int)= 0.00009494 Iteration 3 RMS(Cart)= 0.00002722 RMS(Int)= 0.00009382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61712 -0.00016 0.00000 -0.00703 -0.00703 2.61009 R2 2.07785 0.00006 0.00000 -0.00171 -0.00171 2.07613 R3 2.08033 0.00105 0.00000 0.00376 0.00376 2.08409 R4 2.08183 -0.00009 0.00000 -0.00038 -0.00038 2.08145 R5 2.64343 -0.00510 0.00000 -0.00270 -0.00270 2.64073 R6 4.49542 -0.00312 0.00000 -0.06167 -0.06167 4.43375 R7 2.61304 -0.00042 0.00000 -0.00488 -0.00488 2.60816 R8 2.08212 -0.00007 0.00000 0.00036 0.00036 2.08247 R9 2.07549 -0.00004 0.00000 0.00097 0.00097 2.07647 R10 2.07995 0.00011 0.00000 -0.00009 -0.00009 2.07986 R11 2.61645 0.00183 0.00000 -0.00518 -0.00518 2.61127 R12 2.07551 0.00228 0.00000 0.00928 0.00928 2.08479 R13 2.07926 0.00019 0.00000 -0.00032 -0.00032 2.07894 R14 2.07718 0.00031 0.00000 0.00202 0.00202 2.07920 R15 2.07673 0.00053 0.00000 0.00205 0.00205 2.07878 A1 2.08451 0.00178 0.00000 0.02021 0.01995 2.10446 A2 2.10993 -0.00276 0.00000 -0.00249 -0.00278 2.10715 A3 2.00261 0.00092 0.00000 -0.00034 -0.00067 2.00194 A4 2.08824 0.00280 0.00000 0.00642 0.00639 2.09463 A5 2.11453 -0.00527 0.00000 -0.00586 -0.00588 2.10864 A6 2.07001 0.00238 0.00000 -0.00235 -0.00237 2.06764 A7 1.33215 -0.00088 0.00000 0.05972 0.05972 1.39187 A8 2.11284 -0.00338 0.00000 0.00314 0.00308 2.11592 A9 2.06123 0.00192 0.00000 0.00435 0.00429 2.06552 A10 2.08969 0.00137 0.00000 -0.00354 -0.00362 2.08607 A11 2.09714 0.00039 0.00000 -0.00046 -0.00051 2.09663 A12 2.11349 -0.00027 0.00000 0.00806 0.00801 2.12150 A13 2.00374 -0.00011 0.00000 -0.00152 -0.00158 2.00216 A14 2.10115 0.00105 0.00000 -0.00949 -0.00961 2.09154 A15 2.09208 -0.00148 0.00000 -0.00486 -0.00502 2.08706 A16 1.99164 0.00028 0.00000 0.02784 0.02774 2.01938 A17 2.09477 0.00008 0.00000 0.00331 0.00329 2.09806 A18 2.09841 -0.00098 0.00000 -0.00535 -0.00536 2.09305 A19 2.01633 0.00015 0.00000 -0.00126 -0.00127 2.01506 A20 1.34905 -0.00257 0.00000 0.02381 0.02381 1.37286 D1 -0.06924 0.00057 0.00000 0.05389 0.05379 -0.01544 D2 2.91569 0.00012 0.00000 0.04037 0.04024 2.95593 D3 2.61572 0.00070 0.00000 0.09738 0.09751 2.71323 D4 -0.68254 0.00025 0.00000 0.08387 0.08396 -0.59858 D5 2.18456 -0.00126 0.00000 -0.03448 -0.03436 2.15020 D6 -1.39360 -0.00087 0.00000 0.01223 0.01210 -1.38150 D7 0.09645 -0.00184 0.00000 -0.13775 -0.13774 -0.04130 D8 -2.83405 -0.00155 0.00000 -0.15854 -0.15859 -2.99264 D9 3.08296 -0.00225 0.00000 -0.15035 -0.15031 2.93265 D10 0.15246 -0.00195 0.00000 -0.17115 -0.17115 -0.01869 D11 -0.90048 0.00334 0.00000 0.06578 0.06578 -0.83470 D12 -3.01099 0.00161 0.00000 0.09154 0.09157 -2.91942 D13 0.54081 0.00161 0.00000 0.07462 0.07463 0.61544 D14 -0.08389 0.00136 0.00000 0.11362 0.11361 0.02972 D15 -2.81527 0.00136 0.00000 0.09670 0.09667 -2.71860 D16 0.07597 -0.00026 0.00000 -0.06853 -0.06848 0.00749 D17 -2.64484 0.00173 0.00000 -0.05927 -0.05922 -2.70406 D18 2.72873 -0.00055 0.00000 -0.02959 -0.02964 2.69909 D19 0.00792 0.00144 0.00000 -0.02032 -0.02038 -0.01246 D20 -1.55925 -0.00124 0.00000 -0.04499 -0.04483 -1.60408 D21 2.04480 -0.00048 0.00000 -0.07389 -0.07406 1.97075 Item Value Threshold Converged? Maximum Force 0.005266 0.000450 NO RMS Force 0.001758 0.000300 NO Maximum Displacement 0.338729 0.001800 NO RMS Displacement 0.092447 0.001200 NO Predicted change in Energy=-1.374534D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.132420 -1.435964 0.000012 2 6 0 -0.448694 -0.236102 -0.023852 3 1 0 -2.217579 -1.457548 0.170245 4 1 0 -0.728515 -2.325058 -0.512492 5 1 0 -0.993406 0.711257 0.114013 6 6 0 0.948429 -0.208047 -0.018167 7 6 0 1.687276 -1.371182 0.060035 8 1 0 1.451721 0.764384 0.106231 9 1 0 2.764393 -1.327126 0.272827 10 1 0 1.351657 -2.300394 -0.425018 11 6 0 -0.438426 -2.201383 1.854887 12 6 0 0.941458 -2.151407 1.908344 13 1 0 -0.946023 -3.162943 1.668215 14 1 0 -1.030442 -1.445801 2.392375 15 1 0 1.534786 -3.065771 1.758381 16 1 0 1.440013 -1.352155 2.476438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381202 0.000000 3 H 1.098642 2.158370 0.000000 4 H 1.102854 2.163517 1.853649 0.000000 5 H 2.154735 1.101458 2.491080 3.111573 0.000000 6 C 2.416205 1.397416 3.408865 2.745584 2.152514 7 C 2.821078 2.420291 3.907364 2.659644 3.394926 8 H 3.395673 2.151620 4.290086 3.831565 2.445717 9 H 3.907867 3.406211 4.984734 3.716584 4.278000 10 H 2.664306 2.768302 3.715396 2.082156 3.854856 11 C 2.123218 2.718841 2.560604 2.388290 3.438331 12 C 2.907673 3.055208 3.671776 2.946084 3.893350 13 H 2.408340 3.417137 2.601757 2.346240 4.174592 14 H 2.394556 2.764047 2.519384 3.050001 3.137708 15 H 3.586380 3.888132 4.380502 3.290600 4.833389 16 H 3.571711 3.326294 4.325229 3.818737 3.969918 6 7 8 9 10 6 C 0.000000 7 C 1.380179 0.000000 8 H 1.101997 2.149014 0.000000 9 H 2.152844 1.098819 2.474929 0.000000 10 H 2.169340 1.100613 3.112089 1.852042 0.000000 11 C 3.066772 2.903332 3.927624 3.677675 2.900374 12 C 2.736448 2.140384 3.465518 2.584077 2.373824 13 H 3.894130 3.568040 4.859307 4.368583 3.225670 14 H 3.355396 3.582090 4.033919 4.348257 3.787140 15 H 3.415630 2.404010 4.172120 2.596477 2.320899 16 H 2.788134 2.429095 3.177696 2.571092 3.053753 11 12 13 14 15 11 C 0.000000 12 C 1.381823 0.000000 13 H 1.103221 2.154866 0.000000 14 H 1.100128 2.149547 1.865505 0.000000 15 H 2.156396 1.100268 2.484348 3.099459 0.000000 16 H 2.153148 1.100041 3.102473 2.473658 1.860394 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355008 -1.418878 0.510019 2 6 0 1.236426 -0.728740 -0.299013 3 1 0 0.194012 -2.496531 0.369453 4 1 0 0.097877 -1.041538 1.513904 5 1 0 1.796196 -1.261281 -1.084040 6 6 0 1.285003 0.667660 -0.277077 7 6 0 0.424509 1.401341 0.514223 8 1 0 1.896586 1.181902 -1.035969 9 1 0 0.330549 2.486333 0.368047 10 1 0 0.102272 1.040584 1.502842 11 6 0 -1.480742 -0.656765 -0.236480 12 6 0 -1.450826 0.724453 -0.264355 13 1 0 -2.040734 -1.177712 0.558580 14 1 0 -1.340093 -1.221950 -1.169788 15 1 0 -1.977573 1.305306 0.507484 16 1 0 -1.275355 1.250458 -1.214419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3900571 3.8187051 2.4430293 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0824420669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000357 -0.000387 -0.003024 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111792248131 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000525994 0.000530997 -0.002187138 2 6 -0.003126705 -0.002059840 -0.001364548 3 1 0.000014196 0.000611146 -0.000324327 4 1 -0.000517866 0.000394367 0.001782667 5 1 -0.000164744 -0.000082751 0.000050143 6 6 0.003334157 -0.000411230 0.002399146 7 6 0.001150992 0.000715634 -0.001213649 8 1 -0.000035474 0.000114870 0.000258128 9 1 0.000116033 0.000263316 -0.000646498 10 1 -0.000201129 0.000082996 0.000473476 11 6 0.002547762 -0.002052422 0.002669546 12 6 -0.002703406 -0.000506582 0.000691507 13 1 0.000459257 0.002524218 -0.000535307 14 1 -0.000596979 -0.000559245 -0.000434920 15 1 -0.000018006 0.000597272 -0.000399243 16 1 0.000267905 -0.000162745 -0.001218984 ------------------------------------------------------------------- Cartesian Forces: Max 0.003334157 RMS 0.001308996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004384204 RMS 0.001347753 Search for a saddle point. Step number 37 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 20 22 23 24 25 26 27 28 29 30 31 32 34 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39676 0.00699 0.01310 0.01845 0.02195 Eigenvalues --- 0.02830 0.03502 0.04790 0.05192 0.05914 Eigenvalues --- 0.06847 0.08223 0.09063 0.10152 0.10932 Eigenvalues --- 0.10994 0.11701 0.12222 0.12629 0.13258 Eigenvalues --- 0.14708 0.16117 0.18485 0.26927 0.30283 Eigenvalues --- 0.31498 0.33355 0.34547 0.34882 0.35148 Eigenvalues --- 0.35879 0.36335 0.37512 0.38269 0.41905 Eigenvalues --- 0.49261 0.61472 0.75291 0.78862 0.93290 Eigenvalues --- 1.23103 1.98569 Eigenvectors required to have negative eigenvalues: A20 R11 R6 D17 D4 1 0.40420 -0.29959 0.26162 -0.24911 0.24779 R5 D18 D3 D6 A7 1 0.23956 0.23541 0.23051 0.22060 0.21930 RFO step: Lambda0=1.020749490D-04 Lambda=-3.66651753D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02170389 RMS(Int)= 0.00021540 Iteration 2 RMS(Cart)= 0.00055742 RMS(Int)= 0.00002216 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00002216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61009 -0.00066 0.00000 0.00114 0.00114 2.61123 R2 2.07613 -0.00008 0.00000 0.00046 0.00046 2.07660 R3 2.08409 -0.00158 0.00000 -0.00383 -0.00383 2.08026 R4 2.08145 0.00002 0.00000 0.00078 0.00078 2.08223 R5 2.64073 0.00438 0.00000 0.00006 0.00006 2.64080 R6 4.43375 0.00078 0.00000 -0.06228 -0.06228 4.37148 R7 2.60816 -0.00040 0.00000 0.00351 0.00351 2.61167 R8 2.08247 0.00011 0.00000 -0.00031 -0.00031 2.08216 R9 2.07647 0.00000 0.00000 0.00025 0.00025 2.07672 R10 2.07986 -0.00022 0.00000 0.00031 0.00031 2.08017 R11 2.61127 -0.00249 0.00000 0.00204 0.00204 2.61330 R12 2.08479 -0.00235 0.00000 -0.00551 -0.00551 2.07928 R13 2.07894 -0.00028 0.00000 -0.00097 -0.00097 2.07797 R14 2.07920 -0.00045 0.00000 0.00003 0.00003 2.07924 R15 2.07878 -0.00063 0.00000 -0.00071 -0.00071 2.07807 A1 2.10446 -0.00131 0.00000 -0.00967 -0.00967 2.09479 A2 2.10715 0.00169 0.00000 0.00966 0.00966 2.11681 A3 2.00194 -0.00022 0.00000 -0.00021 -0.00020 2.00174 A4 2.09463 -0.00232 0.00000 -0.00671 -0.00672 2.08791 A5 2.10864 0.00408 0.00000 0.00660 0.00658 2.11523 A6 2.06764 -0.00175 0.00000 -0.00131 -0.00132 2.06632 A7 1.39187 0.00218 0.00000 0.01260 0.01260 1.40447 A8 2.11592 0.00293 0.00000 -0.00097 -0.00100 2.11492 A9 2.06552 -0.00146 0.00000 0.00088 0.00085 2.06637 A10 2.08607 -0.00127 0.00000 0.00226 0.00224 2.08831 A11 2.09663 -0.00032 0.00000 -0.00267 -0.00274 2.09389 A12 2.12150 0.00006 0.00000 -0.00491 -0.00498 2.11652 A13 2.00216 0.00016 0.00000 0.00021 0.00013 2.00229 A14 2.09154 0.00032 0.00000 0.00234 0.00232 2.09387 A15 2.08706 0.00117 0.00000 0.00753 0.00753 2.09459 A16 2.01938 -0.00095 0.00000 -0.00640 -0.00642 2.01297 A17 2.09806 0.00013 0.00000 -0.00408 -0.00411 2.09395 A18 2.09305 0.00087 0.00000 0.00140 0.00137 2.09442 A19 2.01506 -0.00043 0.00000 -0.00318 -0.00322 2.01184 A20 1.37286 0.00143 0.00000 0.00936 0.00936 1.38222 D1 -0.01544 0.00022 0.00000 0.00615 0.00614 -0.00930 D2 2.95593 0.00012 0.00000 -0.00377 -0.00376 2.95217 D3 2.71323 0.00064 0.00000 0.00548 0.00547 2.71870 D4 -0.59858 0.00054 0.00000 -0.00444 -0.00444 -0.60302 D5 2.15020 -0.00039 0.00000 -0.01131 -0.01131 2.13889 D6 -1.38150 -0.00027 0.00000 -0.01425 -0.01424 -1.39574 D7 -0.04130 0.00122 0.00000 0.03811 0.03812 -0.00318 D8 -2.99264 0.00020 0.00000 0.02486 0.02487 -2.96777 D9 2.93265 0.00105 0.00000 0.02781 0.02780 2.96046 D10 -0.01869 0.00003 0.00000 0.01456 0.01455 -0.00414 D11 -0.83470 -0.00082 0.00000 -0.01073 -0.01073 -0.84543 D12 -2.91942 -0.00114 0.00000 -0.03102 -0.03101 -2.95043 D13 0.61544 -0.00090 0.00000 -0.00900 -0.00901 0.60643 D14 0.02972 -0.00012 0.00000 -0.01776 -0.01775 0.01198 D15 -2.71860 0.00012 0.00000 0.00426 0.00425 -2.71435 D16 0.00749 -0.00003 0.00000 -0.01290 -0.01290 -0.00541 D17 -2.70406 -0.00145 0.00000 0.00339 0.00337 -2.70069 D18 2.69909 0.00108 0.00000 -0.00585 -0.00583 2.69326 D19 -0.01246 -0.00033 0.00000 0.01044 0.01044 -0.00202 D20 -1.60408 0.00200 0.00000 0.01920 0.01918 -1.58491 D21 1.97075 0.00042 0.00000 0.00904 0.00906 1.97981 Item Value Threshold Converged? Maximum Force 0.004384 0.000450 NO RMS Force 0.001348 0.000300 NO Maximum Displacement 0.069945 0.001800 NO RMS Displacement 0.021684 0.001200 NO Predicted change in Energy=-1.341280D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136475 -1.443686 0.000489 2 6 0 -0.450017 -0.244865 -0.030980 3 1 0 -2.224722 -1.450288 0.152895 4 1 0 -0.734943 -2.345301 -0.487033 5 1 0 -1.001151 0.701740 0.088618 6 6 0 0.946582 -0.209434 0.002513 7 6 0 1.690292 -1.372227 0.072050 8 1 0 1.442787 0.764226 0.143244 9 1 0 2.768627 -1.322722 0.278051 10 1 0 1.359837 -2.292848 -0.432889 11 6 0 -0.435480 -2.190066 1.856873 12 6 0 0.946440 -2.150346 1.890554 13 1 0 -0.953647 -3.143196 1.673250 14 1 0 -1.020826 -1.433012 2.398533 15 1 0 1.526758 -3.072748 1.738791 16 1 0 1.460164 -1.360465 2.457515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381805 0.000000 3 H 1.098887 2.153238 0.000000 4 H 1.100825 2.168179 1.852025 0.000000 5 H 2.151495 1.101868 2.476385 3.112346 0.000000 6 C 2.421262 1.397450 3.408740 2.762085 2.152049 7 C 2.828576 2.421256 3.916627 2.672305 3.397864 8 H 3.398212 2.152052 4.284249 3.848236 2.445347 9 H 3.916823 3.408365 4.996547 3.729079 4.283172 10 H 2.672165 2.762487 3.728554 2.096136 3.848869 11 C 2.120057 2.710721 2.579187 2.368053 3.436460 12 C 2.900043 3.045200 3.683179 2.918557 3.895443 13 H 2.391629 3.399759 2.606348 2.313285 4.158948 14 H 2.400855 2.764063 2.548049 3.039817 3.145355 15 H 3.573283 3.877712 4.384181 3.255574 4.833235 16 H 3.575813 3.329559 4.347152 3.802468 3.990293 6 7 8 9 10 6 C 0.000000 7 C 1.382038 0.000000 8 H 1.101834 2.151920 0.000000 9 H 2.152948 1.098952 2.476163 0.000000 10 H 2.168172 1.100776 3.111995 1.852369 0.000000 11 C 3.044939 2.893676 3.897724 3.675768 2.911484 12 C 2.707737 2.113230 3.434266 2.570115 2.364231 13 H 3.874170 3.562385 4.832366 4.372188 3.242085 14 H 3.332979 3.573006 3.997946 4.343796 3.797870 15 H 3.398505 2.386743 4.156344 2.595880 2.313504 16 H 2.759651 2.396568 3.141730 2.542354 3.038723 11 12 13 14 15 11 C 0.000000 12 C 1.382901 0.000000 13 H 1.100305 2.154833 0.000000 14 H 1.099616 2.154703 1.858838 0.000000 15 H 2.154866 1.100285 2.482270 3.100673 0.000000 16 H 2.154640 1.099667 3.101562 2.482751 1.858201 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410058 -1.408919 0.511049 2 6 0 1.267553 -0.675864 -0.286897 3 1 0 0.319215 -2.494674 0.368095 4 1 0 0.107941 -1.049322 1.506654 5 1 0 1.864191 -1.187541 -1.059117 6 6 0 1.241510 0.721342 -0.284681 7 6 0 0.354503 1.419110 0.513044 8 1 0 1.821773 1.257430 -1.052758 9 1 0 0.222911 2.500943 0.371565 10 1 0 0.065631 1.046387 1.507699 11 6 0 -1.442644 -0.715978 -0.251822 12 6 0 -1.465494 0.666733 -0.253298 13 1 0 -1.977660 -1.273707 0.531355 14 1 0 -1.277479 -1.264320 -1.190544 15 1 0 -2.022865 1.208145 0.525699 16 1 0 -1.316578 1.218121 -1.193013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3771631 3.8644581 2.4563281 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2279177019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 -0.001208 0.001288 -0.021419 Ang= -2.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111656925145 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063800 -0.000582792 0.000374952 2 6 0.000521062 0.000288108 0.000001549 3 1 0.000024133 0.000037135 0.000080592 4 1 0.000018744 0.000102143 -0.000122904 5 1 0.000009540 0.000015119 -0.000116209 6 6 -0.000631108 0.000407700 -0.000104751 7 6 0.000121311 -0.000458194 0.000241065 8 1 0.000010411 -0.000020278 0.000022308 9 1 0.000054079 0.000037682 -0.000111162 10 1 -0.000002071 0.000045742 -0.000246993 11 6 -0.000821606 0.000115350 -0.000442929 12 6 0.000699421 0.000199111 -0.000242782 13 1 -0.000001069 0.000054003 0.000159517 14 1 -0.000016465 -0.000077926 0.000085047 15 1 -0.000015103 -0.000083791 0.000120097 16 1 -0.000035079 -0.000079113 0.000302605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821606 RMS 0.000268524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000732988 RMS 0.000261133 Search for a saddle point. Step number 38 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 20 22 23 24 25 26 27 28 29 30 31 32 34 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.41009 0.00834 0.01162 0.01780 0.01953 Eigenvalues --- 0.02499 0.03003 0.04624 0.05155 0.05941 Eigenvalues --- 0.06797 0.08205 0.09206 0.10069 0.10919 Eigenvalues --- 0.11094 0.11694 0.12240 0.12790 0.13132 Eigenvalues --- 0.14823 0.16129 0.18566 0.26977 0.30269 Eigenvalues --- 0.31497 0.33339 0.34571 0.34906 0.35126 Eigenvalues --- 0.35881 0.36185 0.37488 0.38205 0.41981 Eigenvalues --- 0.49352 0.61604 0.75174 0.78692 0.93531 Eigenvalues --- 1.22823 1.96256 Eigenvectors required to have negative eigenvalues: A20 R11 D17 R6 D4 1 -0.40248 0.30031 0.26645 -0.25917 -0.24480 R5 D18 D6 D3 A7 1 -0.24018 -0.22455 -0.22303 -0.22132 -0.22065 RFO step: Lambda0=1.026946395D-06 Lambda=-5.24747589D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00287661 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61123 0.00032 0.00000 0.00014 0.00014 2.61137 R2 2.07660 -0.00001 0.00000 0.00000 0.00000 2.07660 R3 2.08026 -0.00019 0.00000 -0.00011 -0.00011 2.08015 R4 2.08223 0.00000 0.00000 -0.00006 -0.00006 2.08217 R5 2.64080 -0.00045 0.00000 0.00008 0.00008 2.64087 R6 4.37148 -0.00004 0.00000 0.00409 0.00409 4.37557 R7 2.61167 0.00040 0.00000 -0.00018 -0.00018 2.61149 R8 2.08216 -0.00001 0.00000 -0.00001 -0.00001 2.08216 R9 2.07672 0.00003 0.00000 -0.00006 -0.00006 2.07666 R10 2.08017 0.00008 0.00000 0.00002 0.00002 2.08018 R11 2.61330 0.00065 0.00000 0.00020 0.00020 2.61351 R12 2.07928 -0.00005 0.00000 -0.00013 -0.00013 2.07915 R13 2.07797 0.00000 0.00000 -0.00003 -0.00003 2.07795 R14 2.07924 0.00005 0.00000 0.00004 0.00004 2.07927 R15 2.07807 0.00008 0.00000 -0.00006 -0.00006 2.07801 A1 2.09479 -0.00007 0.00000 -0.00016 -0.00016 2.09463 A2 2.11681 -0.00019 0.00000 0.00004 0.00004 2.11685 A3 2.00174 0.00025 0.00000 0.00072 0.00072 2.00245 A4 2.08791 0.00001 0.00000 0.00013 0.00013 2.08804 A5 2.11523 -0.00006 0.00000 -0.00006 -0.00006 2.11517 A6 2.06632 0.00006 0.00000 0.00013 0.00013 2.06645 A7 1.40447 -0.00073 0.00000 -0.00176 -0.00176 1.40271 A8 2.11492 -0.00008 0.00000 0.00023 0.00023 2.11515 A9 2.06637 0.00005 0.00000 0.00000 0.00000 2.06637 A10 2.08831 0.00005 0.00000 -0.00019 -0.00019 2.08812 A11 2.09389 -0.00001 0.00000 0.00042 0.00042 2.09431 A12 2.11652 -0.00017 0.00000 -0.00007 -0.00007 2.11645 A13 2.00229 0.00006 0.00000 0.00024 0.00024 2.00254 A14 2.09387 0.00004 0.00000 -0.00041 -0.00041 2.09346 A15 2.09459 -0.00007 0.00000 0.00034 0.00034 2.09493 A16 2.01297 -0.00010 0.00000 -0.00061 -0.00061 2.01235 A17 2.09395 -0.00006 0.00000 -0.00046 -0.00046 2.09349 A18 2.09442 -0.00014 0.00000 0.00031 0.00031 2.09473 A19 2.01184 0.00004 0.00000 0.00042 0.00042 2.01226 A20 1.38222 0.00044 0.00000 -0.00104 -0.00104 1.38118 D1 -0.00930 0.00014 0.00000 -0.00343 -0.00343 -0.01273 D2 2.95217 0.00025 0.00000 -0.00211 -0.00211 2.95006 D3 2.71870 0.00017 0.00000 -0.00158 -0.00158 2.71712 D4 -0.60302 0.00029 0.00000 -0.00026 -0.00026 -0.60328 D5 2.13889 0.00055 0.00000 0.00138 0.00138 2.14027 D6 -1.39574 0.00051 0.00000 0.00295 0.00295 -1.39279 D7 -0.00318 0.00021 0.00000 0.00282 0.00282 -0.00036 D8 -2.96777 0.00008 0.00000 0.00256 0.00256 -2.96522 D9 2.96046 0.00032 0.00000 0.00412 0.00412 2.96458 D10 -0.00414 0.00019 0.00000 0.00386 0.00386 -0.00028 D11 -0.84543 0.00062 0.00000 -0.00119 -0.00119 -0.84663 D12 -2.95043 -0.00019 0.00000 -0.00212 -0.00212 -2.95255 D13 0.60643 0.00013 0.00000 -0.00385 -0.00385 0.60258 D14 0.01198 -0.00005 0.00000 -0.00184 -0.00184 0.01013 D15 -2.71435 0.00027 0.00000 -0.00357 -0.00357 -2.71792 D16 -0.00541 0.00006 0.00000 0.00463 0.00463 -0.00078 D17 -2.70069 0.00045 0.00000 0.00384 0.00384 -2.69685 D18 2.69326 -0.00031 0.00000 0.00273 0.00272 2.69599 D19 -0.00202 0.00009 0.00000 0.00194 0.00194 -0.00008 D20 -1.58491 -0.00040 0.00000 0.00010 0.00010 -1.58480 D21 1.97981 -0.00006 0.00000 0.00169 0.00169 1.98150 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.008465 0.001800 NO RMS Displacement 0.002878 0.001200 NO Predicted change in Energy=-2.110268D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.135276 -1.444674 0.000185 2 6 0 -0.449774 -0.245226 -0.031385 3 1 0 -2.223283 -1.452081 0.154268 4 1 0 -0.733019 -2.345987 -0.487166 5 1 0 -1.001761 0.701057 0.086547 6 6 0 0.946827 -0.208698 0.002512 7 6 0 1.691718 -1.370786 0.069226 8 1 0 1.442184 0.765047 0.145602 9 1 0 2.770325 -1.320989 0.273572 10 1 0 1.360484 -2.291426 -0.435189 11 6 0 -0.436657 -2.189012 1.857839 12 6 0 0.945410 -2.151417 1.892365 13 1 0 -0.955789 -3.141836 1.675773 14 1 0 -1.021472 -1.431163 2.398931 15 1 0 1.524025 -3.074555 1.738448 16 1 0 1.460285 -1.363495 2.460945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381877 0.000000 3 H 1.098889 2.153206 0.000000 4 H 1.100767 2.168216 1.852402 0.000000 5 H 2.151614 1.101839 2.476429 3.112209 0.000000 6 C 2.421321 1.397491 3.408611 2.762186 2.152142 7 C 2.828802 2.421363 3.916768 2.672066 3.398185 8 H 3.398133 2.152088 4.283851 3.848433 2.445495 9 H 3.917110 3.408710 4.996752 3.728640 4.283956 10 H 2.671208 2.761707 3.727646 2.094858 3.848034 11 C 2.119667 2.710654 2.576287 2.368865 3.436469 12 C 2.899842 3.046460 3.681123 2.918415 3.897315 13 H 2.391688 3.400116 2.603227 2.315450 4.158795 14 H 2.401483 2.764004 2.546232 3.041326 3.145452 15 H 3.570708 3.877279 4.379996 3.252447 4.833593 16 H 3.577551 3.333251 4.347101 3.803581 3.995224 6 7 8 9 10 6 C 0.000000 7 C 1.381941 0.000000 8 H 1.101831 2.151717 0.000000 9 H 2.153092 1.098922 2.476264 0.000000 10 H 2.168052 1.100785 3.112237 1.852496 0.000000 11 C 3.045967 2.898035 3.897212 3.680774 2.915164 12 C 2.710297 2.119008 3.435656 2.576901 2.368417 13 H 3.875959 3.567479 4.832746 4.377851 3.247227 14 H 3.333384 3.576670 3.996302 4.348220 3.800790 15 H 3.399966 2.391077 4.157692 2.602714 2.316190 16 H 2.764253 2.402901 3.145129 2.550022 3.042797 11 12 13 14 15 11 C 0.000000 12 C 1.383009 0.000000 13 H 1.100236 2.154623 0.000000 14 H 1.099602 2.154995 1.858406 0.000000 15 H 2.154696 1.100304 2.481519 3.101054 0.000000 16 H 2.154903 1.099637 3.101033 2.483455 1.858438 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.389692 -1.413347 0.512304 2 6 0 1.257384 -0.693965 -0.287185 3 1 0 0.281415 -2.497503 0.369345 4 1 0 0.093767 -1.048256 1.507706 5 1 0 1.846870 -1.215396 -1.058330 6 6 0 1.251854 0.703515 -0.286675 7 6 0 0.378159 1.415431 0.513071 8 1 0 1.837426 1.230081 -1.057302 9 1 0 0.263324 2.499216 0.372167 10 1 0 0.084517 1.046581 1.507783 11 6 0 -1.453035 -0.696577 -0.251625 12 6 0 -1.458177 0.686422 -0.252836 13 1 0 -1.996142 -1.247140 0.530958 14 1 0 -1.295650 -1.247127 -1.190374 15 1 0 -2.006003 1.234358 0.528395 16 1 0 -1.304782 1.236310 -1.192674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3751875 3.8594393 2.4546741 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2007956145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000293 -0.000393 0.007146 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655147917 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058993 0.000002587 0.000117971 2 6 -0.000044347 -0.000085702 -0.000058364 3 1 -0.000003714 0.000034895 -0.000052482 4 1 0.000023219 0.000052562 -0.000023933 5 1 0.000009862 0.000006722 0.000006314 6 6 0.000051657 -0.000087435 -0.000063312 7 6 -0.000049777 0.000084542 0.000038253 8 1 0.000000075 0.000003226 -0.000006693 9 1 -0.000032728 -0.000004179 0.000024054 10 1 0.000003030 0.000037394 -0.000025919 11 6 0.000113777 -0.000062595 0.000063281 12 6 -0.000120120 -0.000079611 0.000016024 13 1 -0.000048017 0.000038397 -0.000009341 14 1 0.000011494 -0.000006167 0.000020604 15 1 0.000026992 0.000071406 -0.000005530 16 1 -0.000000397 -0.000006041 -0.000040926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120120 RMS 0.000050270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237393 RMS 0.000056475 Search for a saddle point. Step number 39 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 20 22 23 24 25 26 27 28 29 30 31 32 34 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.41248 0.00739 0.01250 0.01606 0.02104 Eigenvalues --- 0.02462 0.03046 0.04270 0.05157 0.05931 Eigenvalues --- 0.06742 0.08143 0.09245 0.10121 0.10933 Eigenvalues --- 0.11183 0.11733 0.12199 0.12881 0.13098 Eigenvalues --- 0.14794 0.16099 0.18614 0.27088 0.30144 Eigenvalues --- 0.31494 0.33325 0.34595 0.34912 0.35077 Eigenvalues --- 0.35846 0.36046 0.37466 0.38200 0.42007 Eigenvalues --- 0.49376 0.61683 0.74991 0.78649 0.93866 Eigenvalues --- 1.22997 1.94907 Eigenvectors required to have negative eigenvalues: A20 R11 D17 R6 R5 1 0.39791 -0.30228 -0.27281 0.25396 0.24072 D4 D6 D18 D3 A7 1 0.23923 0.23480 0.23450 0.20906 0.20850 RFO step: Lambda0=5.754285437D-08 Lambda=-1.09952635D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143880 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61137 -0.00007 0.00000 -0.00004 -0.00004 2.61132 R2 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R3 2.08015 -0.00001 0.00000 0.00001 0.00001 2.08015 R4 2.08217 0.00000 0.00000 0.00001 0.00001 2.08219 R5 2.64087 -0.00003 0.00000 -0.00003 -0.00003 2.64084 R6 4.37557 0.00006 0.00000 0.00147 0.00147 4.37703 R7 2.61149 -0.00014 0.00000 -0.00020 -0.00020 2.61129 R8 2.08216 0.00000 0.00000 0.00002 0.00002 2.08218 R9 2.07666 -0.00003 0.00000 -0.00010 -0.00010 2.07657 R10 2.08018 -0.00002 0.00000 -0.00004 -0.00004 2.08015 R11 2.61351 -0.00009 0.00000 -0.00021 -0.00021 2.61330 R12 2.07915 -0.00005 0.00000 -0.00003 -0.00003 2.07912 R13 2.07795 0.00000 0.00000 0.00008 0.00008 2.07803 R14 2.07927 -0.00004 0.00000 -0.00019 -0.00019 2.07908 R15 2.07801 -0.00003 0.00000 -0.00001 -0.00001 2.07800 A1 2.09463 -0.00003 0.00000 -0.00025 -0.00025 2.09438 A2 2.11685 -0.00003 0.00000 -0.00072 -0.00072 2.11612 A3 2.00245 0.00002 0.00000 0.00026 0.00026 2.00271 A4 2.08804 0.00000 0.00000 0.00020 0.00020 2.08824 A5 2.11517 0.00003 0.00000 -0.00009 -0.00009 2.11509 A6 2.06645 -0.00003 0.00000 -0.00016 -0.00016 2.06629 A7 1.40271 0.00024 0.00000 -0.00130 -0.00130 1.40140 A8 2.11515 -0.00003 0.00000 -0.00013 -0.00013 2.11502 A9 2.06637 0.00001 0.00000 -0.00007 -0.00007 2.06630 A10 2.08812 0.00001 0.00000 0.00013 0.00013 2.08825 A11 2.09431 0.00002 0.00000 0.00015 0.00015 2.09446 A12 2.11645 -0.00004 0.00000 -0.00046 -0.00046 2.11599 A13 2.00254 0.00002 0.00000 0.00015 0.00015 2.00268 A14 2.09346 0.00005 0.00000 0.00086 0.00086 2.09432 A15 2.09493 -0.00002 0.00000 -0.00037 -0.00037 2.09456 A16 2.01235 -0.00002 0.00000 -0.00053 -0.00053 2.01183 A17 2.09349 0.00008 0.00000 0.00086 0.00086 2.09434 A18 2.09473 -0.00001 0.00000 -0.00018 -0.00018 2.09455 A19 2.01226 -0.00004 0.00000 -0.00027 -0.00027 2.01199 A20 1.38118 0.00008 0.00000 -0.00058 -0.00058 1.38060 D1 -0.01273 0.00005 0.00000 0.00140 0.00140 -0.01134 D2 2.95006 0.00004 0.00000 0.00109 0.00109 2.95114 D3 2.71712 -0.00006 0.00000 -0.00057 -0.00057 2.71655 D4 -0.60328 -0.00007 0.00000 -0.00088 -0.00088 -0.60416 D5 2.14027 0.00010 0.00000 0.00199 0.00199 2.14226 D6 -1.39279 -0.00002 0.00000 0.00002 0.00002 -1.39276 D7 -0.00036 -0.00002 0.00000 0.00034 0.00034 -0.00002 D8 -2.96522 0.00001 0.00000 0.00083 0.00083 -2.96439 D9 2.96458 -0.00003 0.00000 0.00007 0.00007 2.96465 D10 -0.00028 0.00000 0.00000 0.00056 0.00056 0.00028 D11 -0.84663 -0.00010 0.00000 -0.00212 -0.00212 -0.84875 D12 -2.95255 0.00004 0.00000 0.00110 0.00110 -2.95146 D13 0.60258 0.00005 0.00000 0.00150 0.00150 0.60408 D14 0.01013 0.00001 0.00000 0.00058 0.00058 0.01071 D15 -2.71792 0.00002 0.00000 0.00099 0.00099 -2.71693 D16 -0.00078 0.00001 0.00000 0.00143 0.00143 0.00064 D17 -2.69685 -0.00005 0.00000 0.00046 0.00046 -2.69639 D18 2.69599 0.00004 0.00000 0.00119 0.00119 2.69718 D19 -0.00008 -0.00002 0.00000 0.00022 0.00022 0.00014 D20 -1.58480 0.00009 0.00000 0.00164 0.00164 -1.58317 D21 1.98150 0.00006 0.00000 0.00184 0.00184 1.98335 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.004115 0.001800 NO RMS Displacement 0.001440 0.001200 NO Predicted change in Energy=-5.210054D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134762 -1.445158 0.000754 2 6 0 -0.449836 -0.245436 -0.031881 3 1 0 -2.222915 -1.452606 0.153769 4 1 0 -0.731798 -2.346118 -0.486673 5 1 0 -1.002056 0.700797 0.085417 6 6 0 0.946732 -0.208337 0.002074 7 6 0 1.691869 -1.370100 0.069504 8 1 0 1.441619 0.765671 0.145097 9 1 0 2.770217 -1.320130 0.274893 10 1 0 1.361211 -2.290480 -0.435722 11 6 0 -0.437004 -2.188913 1.858586 12 6 0 0.945010 -2.152575 1.892049 13 1 0 -0.957967 -3.140842 1.677158 14 1 0 -1.020392 -1.430357 2.400311 15 1 0 1.523440 -3.075457 1.736644 16 1 0 1.460859 -1.365200 2.460494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381853 0.000000 3 H 1.098884 2.153028 0.000000 4 H 1.100770 2.167764 1.852554 0.000000 5 H 2.151721 1.101846 2.476351 3.111915 0.000000 6 C 2.421228 1.397474 3.408501 2.761602 2.152034 7 C 2.828462 2.421167 3.916560 2.671349 3.397955 8 H 3.397990 2.152037 4.283648 3.847870 2.445265 9 H 3.916586 3.408493 4.996358 3.727834 4.283702 10 H 2.671135 2.761373 3.727666 2.094369 3.847643 11 C 2.119334 2.711297 2.576437 2.368936 3.437127 12 C 2.898774 3.047012 3.680669 2.916756 3.898298 13 H 2.391011 3.400351 2.602105 2.316227 4.158579 14 H 2.402326 2.764982 2.548236 3.042463 3.146568 15 H 3.568925 3.876921 4.378849 3.249797 4.833713 16 H 3.576865 3.334151 4.347277 3.802071 3.996910 6 7 8 9 10 6 C 0.000000 7 C 1.381835 0.000000 8 H 1.101844 2.151710 0.000000 9 H 2.153047 1.098871 2.476406 0.000000 10 H 2.167666 1.100767 3.111892 1.852525 0.000000 11 C 3.046973 2.898856 3.898055 3.680915 2.916803 12 C 2.711470 2.119372 3.437240 2.576731 2.368704 13 H 3.877289 3.569553 4.833846 4.379577 3.250533 14 H 3.333834 3.576681 3.996252 4.347214 3.801964 15 H 3.400250 2.390809 4.158603 2.602372 2.315531 16 H 2.765229 2.402129 3.146752 2.548197 3.042062 11 12 13 14 15 11 C 0.000000 12 C 1.382897 0.000000 13 H 1.100221 2.155034 0.000000 14 H 1.099644 2.154701 1.858119 0.000000 15 H 2.155034 1.100201 2.482981 3.101273 0.000000 16 H 2.154688 1.099631 3.101167 2.482836 1.858185 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383300 -1.414313 0.512396 2 6 0 1.254848 -0.699134 -0.286630 3 1 0 0.271361 -2.498212 0.370338 4 1 0 0.089154 -1.047203 1.507585 5 1 0 1.842634 -1.223284 -1.057238 6 6 0 1.255339 0.698339 -0.286723 7 6 0 0.384253 1.414149 0.512211 8 1 0 1.843275 1.221980 -1.057561 9 1 0 0.273194 2.498146 0.370316 10 1 0 0.089872 1.047166 1.507374 11 6 0 -1.456218 -0.691016 -0.252191 12 6 0 -1.455900 0.691881 -0.251922 13 1 0 -2.001367 -1.241078 0.529302 14 1 0 -1.301007 -1.240844 -1.191773 15 1 0 -2.000275 1.241903 0.530110 16 1 0 -1.300569 1.241992 -1.191303 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764689 3.8581401 2.4541037 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1992321556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000079 0.000002 0.002034 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654664606 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001234 0.000016968 -0.000005651 2 6 -0.000038148 -0.000000443 -0.000002749 3 1 -0.000001114 -0.000001444 -0.000006638 4 1 -0.000005223 -0.000001665 0.000012300 5 1 -0.000004163 -0.000003660 0.000001584 6 6 0.000023714 0.000003835 0.000031246 7 6 0.000003318 0.000005121 -0.000044539 8 1 0.000004362 -0.000000511 -0.000012442 9 1 0.000003507 -0.000000952 0.000011720 10 1 0.000010772 -0.000009438 0.000000439 11 6 0.000010032 -0.000015981 0.000031259 12 6 -0.000019036 0.000004947 0.000011384 13 1 0.000007023 0.000003401 -0.000022245 14 1 0.000004797 0.000006148 -0.000007752 15 1 -0.000001424 -0.000011501 0.000004152 16 1 0.000002815 0.000005175 -0.000002068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044539 RMS 0.000013592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069099 RMS 0.000018820 Search for a saddle point. Step number 40 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 20 22 23 24 25 26 27 28 29 30 31 32 34 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.41426 0.00959 0.01284 0.01639 0.02117 Eigenvalues --- 0.02426 0.02930 0.04365 0.05159 0.06181 Eigenvalues --- 0.06629 0.08146 0.09349 0.10196 0.10937 Eigenvalues --- 0.11203 0.11753 0.12140 0.12945 0.13096 Eigenvalues --- 0.14733 0.16069 0.18661 0.26620 0.30101 Eigenvalues --- 0.31494 0.33357 0.34596 0.34920 0.35037 Eigenvalues --- 0.35774 0.35969 0.37458 0.38203 0.42035 Eigenvalues --- 0.49283 0.61775 0.74937 0.78611 0.94260 Eigenvalues --- 1.22943 1.95194 Eigenvectors required to have negative eigenvalues: A20 R11 R6 D17 D18 1 0.38713 -0.30293 0.28312 -0.25684 0.25186 R5 D6 D4 A7 R7 1 0.24019 0.23669 0.22917 0.20695 -0.20424 RFO step: Lambda0=1.472847255D-08 Lambda=-5.02404106D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015577 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61132 0.00000 0.00000 0.00002 0.00002 2.61134 R2 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R3 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R4 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R5 2.64084 0.00005 0.00000 0.00002 0.00002 2.64086 R6 4.37703 0.00002 0.00000 -0.00070 -0.00070 4.37633 R7 2.61129 0.00001 0.00000 0.00005 0.00005 2.61134 R8 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R9 2.07657 0.00001 0.00000 0.00003 0.00003 2.07660 R10 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R11 2.61330 -0.00002 0.00000 0.00003 0.00003 2.61333 R12 2.07912 0.00000 0.00000 0.00001 0.00001 2.07913 R13 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 R14 2.07908 0.00001 0.00000 0.00003 0.00003 2.07911 R15 2.07800 0.00000 0.00000 0.00002 0.00002 2.07802 A1 2.09438 -0.00001 0.00000 0.00002 0.00002 2.09441 A2 2.11612 0.00001 0.00000 -0.00003 -0.00003 2.11610 A3 2.00271 0.00000 0.00000 0.00001 0.00001 2.00272 A4 2.08824 -0.00002 0.00000 -0.00002 -0.00002 2.08821 A5 2.11509 0.00003 0.00000 -0.00003 -0.00003 2.11505 A6 2.06629 -0.00001 0.00000 0.00006 0.00006 2.06635 A7 1.40140 0.00002 0.00000 0.00011 0.00011 1.40151 A8 2.11502 0.00003 0.00000 0.00007 0.00007 2.11508 A9 2.06630 -0.00001 0.00000 0.00002 0.00002 2.06632 A10 2.08825 -0.00002 0.00000 -0.00004 -0.00004 2.08821 A11 2.09446 -0.00001 0.00000 -0.00008 -0.00008 2.09438 A12 2.11599 0.00002 0.00000 0.00014 0.00014 2.11614 A13 2.00268 -0.00001 0.00000 -0.00002 -0.00002 2.00266 A14 2.09432 -0.00001 0.00000 -0.00008 -0.00008 2.09424 A15 2.09456 -0.00001 0.00000 -0.00002 -0.00002 2.09453 A16 2.01183 0.00002 0.00000 0.00016 0.00016 2.01199 A17 2.09434 -0.00001 0.00000 -0.00010 -0.00010 2.09424 A18 2.09455 0.00001 0.00000 -0.00001 -0.00001 2.09454 A19 2.01199 0.00000 0.00000 0.00004 0.00004 2.01203 A20 1.38060 0.00007 0.00000 0.00019 0.00019 1.38080 D1 -0.01134 0.00002 0.00000 0.00009 0.00009 -0.01125 D2 2.95114 0.00003 0.00000 0.00009 0.00009 2.95123 D3 2.71655 0.00001 0.00000 0.00011 0.00011 2.71666 D4 -0.60416 0.00002 0.00000 0.00011 0.00011 -0.60405 D5 2.14226 0.00004 0.00000 -0.00006 -0.00006 2.14220 D6 -1.39276 0.00003 0.00000 -0.00003 -0.00003 -1.39280 D7 -0.00002 0.00002 0.00000 -0.00003 -0.00003 -0.00005 D8 -2.96439 0.00000 0.00000 -0.00032 -0.00032 -2.96471 D9 2.96465 0.00002 0.00000 -0.00004 -0.00004 2.96461 D10 0.00028 0.00001 0.00000 -0.00034 -0.00034 -0.00006 D11 -0.84875 -0.00001 0.00000 0.00009 0.00009 -0.84865 D12 -2.95146 0.00000 0.00000 0.00019 0.00019 -2.95127 D13 0.60408 -0.00001 0.00000 0.00008 0.00008 0.60416 D14 0.01071 0.00002 0.00000 0.00050 0.00050 0.01122 D15 -2.71693 0.00001 0.00000 0.00039 0.00039 -2.71654 D16 0.00064 -0.00001 0.00000 -0.00045 -0.00045 0.00019 D17 -2.69639 0.00000 0.00000 -0.00029 -0.00029 -2.69668 D18 2.69718 -0.00001 0.00000 -0.00026 -0.00026 2.69692 D19 0.00014 0.00000 0.00000 -0.00010 -0.00010 0.00004 D20 -1.58317 -0.00003 0.00000 0.00006 0.00006 -1.58310 D21 1.98335 -0.00003 0.00000 -0.00008 -0.00008 1.98327 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000610 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-1.775590D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1008 -DE/DX = 0.0 ! ! R4 R(2,5) 1.1018 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3975 -DE/DX = 0.0 ! ! R6 R(4,13) 2.3162 -DE/DX = 0.0 ! ! R7 R(6,7) 1.3818 -DE/DX = 0.0 ! ! R8 R(6,8) 1.1018 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(7,10) 1.1008 -DE/DX = 0.0 ! ! R11 R(11,12) 1.3829 -DE/DX = 0.0 ! ! R12 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0996 -DE/DX = 0.0 ! ! R14 R(12,15) 1.1002 -DE/DX = 0.0 ! ! R15 R(12,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9993 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.245 -DE/DX = 0.0 ! ! A3 A(3,1,4) 114.7469 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6471 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.1855 -DE/DX = 0.0 ! ! A6 A(5,2,6) 118.3898 -DE/DX = 0.0 ! ! A7 A(1,4,13) 80.2944 -DE/DX = 0.0 ! ! A8 A(2,6,7) 121.1817 -DE/DX = 0.0 ! ! A9 A(2,6,8) 118.3902 -DE/DX = 0.0 ! ! A10 A(7,6,8) 119.6478 -DE/DX = 0.0 ! ! A11 A(6,7,9) 120.0037 -DE/DX = 0.0 ! ! A12 A(6,7,10) 121.2375 -DE/DX = 0.0 ! ! A13 A(9,7,10) 114.7454 -DE/DX = 0.0 ! ! A14 A(12,11,13) 119.9954 -DE/DX = 0.0 ! ! A15 A(12,11,14) 120.0092 -DE/DX = 0.0 ! ! A16 A(13,11,14) 115.2692 -DE/DX = 0.0 ! ! A17 A(11,12,15) 119.9969 -DE/DX = 0.0 ! ! A18 A(11,12,16) 120.009 -DE/DX = 0.0 ! ! A19 A(15,12,16) 115.2783 -DE/DX = 0.0 ! ! A20 A(4,13,11) 79.1026 -DE/DX = 0.0001 ! ! D1 D(3,1,2,5) -0.6495 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 169.0881 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 155.6467 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -34.6158 -DE/DX = 0.0 ! ! D5 D(2,1,4,13) 122.7424 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) -79.7994 -DE/DX = 0.0 ! ! D7 D(1,2,6,7) -0.0012 -DE/DX = 0.0 ! ! D8 D(1,2,6,8) -169.847 -DE/DX = 0.0 ! ! D9 D(5,2,6,7) 169.8618 -DE/DX = 0.0 ! ! D10 D(5,2,6,8) 0.016 -DE/DX = 0.0 ! ! D11 D(1,4,13,11) -48.6297 -DE/DX = 0.0 ! ! D12 D(2,6,7,9) -169.1061 -DE/DX = 0.0 ! ! D13 D(2,6,7,10) 34.6112 -DE/DX = 0.0 ! ! D14 D(8,6,7,9) 0.6139 -DE/DX = 0.0 ! ! D15 D(8,6,7,10) -155.6688 -DE/DX = 0.0 ! ! D16 D(13,11,12,15) 0.0369 -DE/DX = 0.0 ! ! D17 D(13,11,12,16) -154.4919 -DE/DX = 0.0 ! ! D18 D(14,11,12,15) 154.5368 -DE/DX = 0.0 ! ! D19 D(14,11,12,16) 0.008 -DE/DX = 0.0 ! ! D20 D(12,11,13,4) -90.7087 -DE/DX = 0.0 ! ! D21 D(14,11,13,4) 113.6374 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134762 -1.445158 0.000754 2 6 0 -0.449836 -0.245436 -0.031881 3 1 0 -2.222915 -1.452606 0.153769 4 1 0 -0.731798 -2.346118 -0.486673 5 1 0 -1.002056 0.700797 0.085417 6 6 0 0.946732 -0.208337 0.002074 7 6 0 1.691869 -1.370100 0.069504 8 1 0 1.441619 0.765671 0.145097 9 1 0 2.770217 -1.320130 0.274893 10 1 0 1.361211 -2.290480 -0.435722 11 6 0 -0.437004 -2.188913 1.858586 12 6 0 0.945010 -2.152575 1.892049 13 1 0 -0.957967 -3.140842 1.677158 14 1 0 -1.020392 -1.430357 2.400311 15 1 0 1.523440 -3.075457 1.736644 16 1 0 1.460859 -1.365200 2.460494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381853 0.000000 3 H 1.098884 2.153028 0.000000 4 H 1.100770 2.167764 1.852554 0.000000 5 H 2.151721 1.101846 2.476351 3.111915 0.000000 6 C 2.421228 1.397474 3.408501 2.761602 2.152034 7 C 2.828462 2.421167 3.916560 2.671349 3.397955 8 H 3.397990 2.152037 4.283648 3.847870 2.445265 9 H 3.916586 3.408493 4.996358 3.727834 4.283702 10 H 2.671135 2.761373 3.727666 2.094369 3.847643 11 C 2.119334 2.711297 2.576437 2.368936 3.437127 12 C 2.898774 3.047012 3.680669 2.916756 3.898298 13 H 2.391011 3.400351 2.602105 2.316227 4.158579 14 H 2.402326 2.764982 2.548236 3.042463 3.146568 15 H 3.568925 3.876921 4.378849 3.249797 4.833713 16 H 3.576865 3.334151 4.347277 3.802071 3.996910 6 7 8 9 10 6 C 0.000000 7 C 1.381835 0.000000 8 H 1.101844 2.151710 0.000000 9 H 2.153047 1.098871 2.476406 0.000000 10 H 2.167666 1.100767 3.111892 1.852525 0.000000 11 C 3.046973 2.898856 3.898055 3.680915 2.916803 12 C 2.711470 2.119372 3.437240 2.576731 2.368704 13 H 3.877289 3.569553 4.833846 4.379577 3.250533 14 H 3.333834 3.576681 3.996252 4.347214 3.801964 15 H 3.400250 2.390809 4.158603 2.602372 2.315531 16 H 2.765229 2.402129 3.146752 2.548197 3.042062 11 12 13 14 15 11 C 0.000000 12 C 1.382897 0.000000 13 H 1.100221 2.155034 0.000000 14 H 1.099644 2.154701 1.858119 0.000000 15 H 2.155034 1.100201 2.482981 3.101273 0.000000 16 H 2.154688 1.099631 3.101167 2.482836 1.858185 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383300 -1.414313 0.512396 2 6 0 1.254848 -0.699134 -0.286630 3 1 0 0.271361 -2.498212 0.370338 4 1 0 0.089154 -1.047203 1.507585 5 1 0 1.842634 -1.223284 -1.057238 6 6 0 1.255339 0.698339 -0.286723 7 6 0 0.384253 1.414149 0.512211 8 1 0 1.843275 1.221980 -1.057561 9 1 0 0.273194 2.498146 0.370316 10 1 0 0.089872 1.047166 1.507374 11 6 0 -1.456218 -0.691016 -0.252191 12 6 0 -1.455900 0.691881 -0.251922 13 1 0 -2.001367 -1.241078 0.529302 14 1 0 -1.301007 -1.240844 -1.191773 15 1 0 -2.000275 1.241903 0.530110 16 1 0 -1.300569 1.241992 -1.191303 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764689 3.8581401 2.4541037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17081 -1.10552 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61839 -0.58399 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45567 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15320 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169118 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165133 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897610 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.890063 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878543 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165111 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169163 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878542 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897603 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890080 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212145 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212135 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895375 0.000000 0.000000 0.000000 14 H 0.000000 0.892011 0.000000 0.000000 15 H 0.000000 0.000000 0.895375 0.000000 16 H 0.000000 0.000000 0.000000 0.891992 Mulliken charges: 1 1 C -0.169118 2 C -0.165133 3 H 0.102390 4 H 0.109937 5 H 0.121457 6 C -0.165111 7 C -0.169163 8 H 0.121458 9 H 0.102397 10 H 0.109920 11 C -0.212145 12 C -0.212135 13 H 0.104625 14 H 0.107989 15 H 0.104625 16 H 0.108008 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043209 2 C -0.043675 6 C -0.043653 7 C 0.043154 11 C 0.000468 12 C 0.000497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= 0.0000 Z= 0.1265 Tot= 0.5605 N-N= 1.421992321556D+02 E-N=-2.403660819553D+02 KE=-2.140087705966D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RAM1|ZDO|C6H10|IR511|02-Dec-2013|0| |# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Requ ired||0,1|C,-1.1347616012,-1.4451575844,0.0007540444|C,-0.4498364063,- 0.2454362498,-0.0318807303|H,-2.2229149429,-1.4526056423,0.1537686578| H,-0.7317984236,-2.3461175519,-0.4866732071|H,-1.0020563492,0.70079739 78,0.0854167964|C,0.9467321659,-0.2083371023,0.0020736489|C,1.69186868 47,-1.370099845,0.0695040978|H,1.4416192733,0.7656710107,0.1450973568| H,2.7702173543,-1.3201304329,0.2748925005|H,1.3612109782,-2.2904797289 ,-0.4357219164|C,-0.4370040398,-2.1889133062,1.8585855498|C,0.94501030 7,-2.1525748949,1.8920494739|H,-0.9579668448,-3.1408417719,1.677158335 1|H,-1.0203922278,-1.4303568737,2.4003107786|H,1.5234403625,-3.0754567 693,1.7366442367|H,1.4608589695,-1.365200275,2.4604943974||Version=EM6 4W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=4.185e-009|RMSF=1.359e-005|D ipole=0.002068,-0.1872242,0.1165091|PG=C01 [X(C6H10)]||@ HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 17:33:51 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1347616012,-1.4451575844,0.0007540444 C,0,-0.4498364063,-0.2454362498,-0.0318807303 H,0,-2.2229149429,-1.4526056423,0.1537686578 H,0,-0.7317984236,-2.3461175519,-0.4866732071 H,0,-1.0020563492,0.7007973978,0.0854167964 C,0,0.9467321659,-0.2083371023,0.0020736489 C,0,1.6918686847,-1.370099845,0.0695040978 H,0,1.4416192733,0.7656710107,0.1450973568 H,0,2.7702173543,-1.3201304329,0.2748925005 H,0,1.3612109782,-2.2904797289,-0.4357219164 C,0,-0.4370040398,-2.1889133062,1.8585855498 C,0,0.945010307,-2.1525748949,1.8920494739 H,0,-0.9579668448,-3.1408417719,1.6771583351 H,0,-1.0203922278,-1.4303568737,2.4003107786 H,0,1.5234403625,-3.0754567693,1.7366442367 H,0,1.4608589695,-1.365200275,2.4604943974 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1008 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.3975 calculate D2E/DX2 analytically ! ! R6 R(4,13) 2.3162 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.3818 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.1018 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.3829 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(12,15) 1.1002 calculate D2E/DX2 analytically ! ! R15 R(12,16) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9993 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.245 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 114.7469 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.6471 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 121.1855 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 118.3898 calculate D2E/DX2 analytically ! ! A7 A(1,4,13) 80.2944 calculate D2E/DX2 analytically ! ! A8 A(2,6,7) 121.1817 calculate D2E/DX2 analytically ! ! A9 A(2,6,8) 118.3902 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 119.6478 calculate D2E/DX2 analytically ! ! A11 A(6,7,9) 120.0037 calculate D2E/DX2 analytically ! ! A12 A(6,7,10) 121.2375 calculate D2E/DX2 analytically ! ! A13 A(9,7,10) 114.7454 calculate D2E/DX2 analytically ! ! A14 A(12,11,13) 119.9954 calculate D2E/DX2 analytically ! ! A15 A(12,11,14) 120.0092 calculate D2E/DX2 analytically ! ! A16 A(13,11,14) 115.2692 calculate D2E/DX2 analytically ! ! A17 A(11,12,15) 119.9969 calculate D2E/DX2 analytically ! ! A18 A(11,12,16) 120.009 calculate D2E/DX2 analytically ! ! A19 A(15,12,16) 115.2783 calculate D2E/DX2 analytically ! ! A20 A(4,13,11) 79.1026 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -0.6495 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 169.0881 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 155.6467 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -34.6158 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,13) 122.7424 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,13) -79.7994 calculate D2E/DX2 analytically ! ! D7 D(1,2,6,7) -0.0012 calculate D2E/DX2 analytically ! ! D8 D(1,2,6,8) -169.847 calculate D2E/DX2 analytically ! ! D9 D(5,2,6,7) 169.8618 calculate D2E/DX2 analytically ! ! D10 D(5,2,6,8) 0.016 calculate D2E/DX2 analytically ! ! D11 D(1,4,13,11) -48.6297 calculate D2E/DX2 analytically ! ! D12 D(2,6,7,9) -169.1061 calculate D2E/DX2 analytically ! ! D13 D(2,6,7,10) 34.6112 calculate D2E/DX2 analytically ! ! D14 D(8,6,7,9) 0.6139 calculate D2E/DX2 analytically ! ! D15 D(8,6,7,10) -155.6688 calculate D2E/DX2 analytically ! ! D16 D(13,11,12,15) 0.0369 calculate D2E/DX2 analytically ! ! D17 D(13,11,12,16) -154.4919 calculate D2E/DX2 analytically ! ! D18 D(14,11,12,15) 154.5368 calculate D2E/DX2 analytically ! ! D19 D(14,11,12,16) 0.008 calculate D2E/DX2 analytically ! ! D20 D(12,11,13,4) -90.7087 calculate D2E/DX2 analytically ! ! D21 D(14,11,13,4) 113.6374 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134762 -1.445158 0.000754 2 6 0 -0.449836 -0.245436 -0.031881 3 1 0 -2.222915 -1.452606 0.153769 4 1 0 -0.731798 -2.346118 -0.486673 5 1 0 -1.002056 0.700797 0.085417 6 6 0 0.946732 -0.208337 0.002074 7 6 0 1.691869 -1.370100 0.069504 8 1 0 1.441619 0.765671 0.145097 9 1 0 2.770217 -1.320130 0.274893 10 1 0 1.361211 -2.290480 -0.435722 11 6 0 -0.437004 -2.188913 1.858586 12 6 0 0.945010 -2.152575 1.892049 13 1 0 -0.957967 -3.140842 1.677158 14 1 0 -1.020392 -1.430357 2.400311 15 1 0 1.523440 -3.075457 1.736644 16 1 0 1.460859 -1.365200 2.460494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381853 0.000000 3 H 1.098884 2.153028 0.000000 4 H 1.100770 2.167764 1.852554 0.000000 5 H 2.151721 1.101846 2.476351 3.111915 0.000000 6 C 2.421228 1.397474 3.408501 2.761602 2.152034 7 C 2.828462 2.421167 3.916560 2.671349 3.397955 8 H 3.397990 2.152037 4.283648 3.847870 2.445265 9 H 3.916586 3.408493 4.996358 3.727834 4.283702 10 H 2.671135 2.761373 3.727666 2.094369 3.847643 11 C 2.119334 2.711297 2.576437 2.368936 3.437127 12 C 2.898774 3.047012 3.680669 2.916756 3.898298 13 H 2.391011 3.400351 2.602105 2.316227 4.158579 14 H 2.402326 2.764982 2.548236 3.042463 3.146568 15 H 3.568925 3.876921 4.378849 3.249797 4.833713 16 H 3.576865 3.334151 4.347277 3.802071 3.996910 6 7 8 9 10 6 C 0.000000 7 C 1.381835 0.000000 8 H 1.101844 2.151710 0.000000 9 H 2.153047 1.098871 2.476406 0.000000 10 H 2.167666 1.100767 3.111892 1.852525 0.000000 11 C 3.046973 2.898856 3.898055 3.680915 2.916803 12 C 2.711470 2.119372 3.437240 2.576731 2.368704 13 H 3.877289 3.569553 4.833846 4.379577 3.250533 14 H 3.333834 3.576681 3.996252 4.347214 3.801964 15 H 3.400250 2.390809 4.158603 2.602372 2.315531 16 H 2.765229 2.402129 3.146752 2.548197 3.042062 11 12 13 14 15 11 C 0.000000 12 C 1.382897 0.000000 13 H 1.100221 2.155034 0.000000 14 H 1.099644 2.154701 1.858119 0.000000 15 H 2.155034 1.100201 2.482981 3.101273 0.000000 16 H 2.154688 1.099631 3.101167 2.482836 1.858185 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383300 -1.414313 0.512396 2 6 0 1.254848 -0.699134 -0.286630 3 1 0 0.271361 -2.498212 0.370338 4 1 0 0.089154 -1.047203 1.507585 5 1 0 1.842634 -1.223284 -1.057238 6 6 0 1.255339 0.698339 -0.286723 7 6 0 0.384253 1.414149 0.512211 8 1 0 1.843275 1.221980 -1.057561 9 1 0 0.273194 2.498146 0.370316 10 1 0 0.089872 1.047166 1.507374 11 6 0 -1.456218 -0.691016 -0.252191 12 6 0 -1.455900 0.691881 -0.251922 13 1 0 -2.001367 -1.241078 0.529302 14 1 0 -1.301007 -1.240844 -1.191773 15 1 0 -2.000275 1.241903 0.530110 16 1 0 -1.300569 1.241992 -1.191303 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764689 3.8581401 2.4541037 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1992321556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654664607 A.U. after 2 cycles NFock= 1 Conv=0.51D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.36D-09 Max=2.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17081 -1.10552 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61839 -0.58399 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45567 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15320 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169118 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165133 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897610 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.890063 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878543 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165111 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169163 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878542 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897603 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890080 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212145 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212135 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895375 0.000000 0.000000 0.000000 14 H 0.000000 0.892011 0.000000 0.000000 15 H 0.000000 0.000000 0.895375 0.000000 16 H 0.000000 0.000000 0.000000 0.891992 Mulliken charges: 1 1 C -0.169118 2 C -0.165133 3 H 0.102390 4 H 0.109937 5 H 0.121457 6 C -0.165111 7 C -0.169163 8 H 0.121458 9 H 0.102397 10 H 0.109920 11 C -0.212145 12 C -0.212135 13 H 0.104625 14 H 0.107989 15 H 0.104625 16 H 0.108008 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043209 2 C -0.043675 6 C -0.043653 7 C 0.043154 11 C 0.000468 12 C 0.000497 APT charges: 1 1 C -0.032802 2 C -0.168991 3 H 0.067347 4 H 0.044913 5 H 0.101526 6 C -0.168915 7 C -0.032859 8 H 0.101527 9 H 0.067357 10 H 0.044890 11 C -0.129061 12 C -0.129110 13 H 0.064643 14 H 0.052411 15 H 0.064634 16 H 0.052451 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079458 2 C -0.067465 6 C -0.067389 7 C 0.079388 11 C -0.012007 12 C -0.012025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= 0.0000 Z= 0.1265 Tot= 0.5605 N-N= 1.421992321556D+02 E-N=-2.403660819569D+02 KE=-2.140087705921D+01 Exact polarizability: 66.757 0.003 74.361 -8.396 0.002 41.027 Approx polarizability: 55.342 0.002 63.270 -7.305 0.002 28.364 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -955.9425 -3.1246 -1.9273 -0.3093 -0.0032 0.0244 Low frequencies --- 0.4335 147.2381 246.6684 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3302330 1.4054716 1.2372393 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -955.9425 147.2381 246.6684 Red. masses -- 6.2271 1.9527 4.8554 Frc consts -- 3.3527 0.0249 0.1741 IR Inten -- 5.6263 0.2691 0.3398 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 0.25 -0.16 0.09 2 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 0.12 -0.08 0.05 3 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 0.25 -0.15 0.06 4 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 0.07 -0.14 0.02 5 1 -0.12 0.05 -0.13 -0.02 0.08 -0.11 0.22 -0.03 0.09 6 6 -0.03 0.09 0.04 0.00 0.02 0.05 -0.12 -0.08 -0.05 7 6 0.31 0.09 0.08 -0.05 -0.04 0.06 -0.25 -0.16 -0.09 8 1 -0.12 -0.05 -0.13 0.02 0.09 0.11 -0.22 -0.03 -0.09 9 1 0.08 0.05 0.05 -0.04 -0.03 0.14 -0.25 -0.15 -0.06 10 1 -0.27 -0.08 -0.16 -0.11 -0.12 0.02 -0.07 -0.14 -0.02 11 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 0.03 0.23 -0.03 12 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 -0.03 0.23 0.03 13 1 0.21 -0.06 0.09 -0.02 0.26 0.37 0.14 0.15 -0.03 14 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 0.20 0.27 -0.02 15 1 0.21 0.06 0.09 0.02 0.26 -0.37 -0.14 0.15 0.03 16 1 0.22 0.06 0.09 0.21 -0.23 -0.29 -0.19 0.27 0.02 4 5 6 A A A Frequencies -- 272.3671 389.7003 422.0316 Red. masses -- 2.8230 2.8258 2.0644 Frc consts -- 0.1234 0.2528 0.2166 IR Inten -- 0.4655 0.0431 2.4974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 2 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 0.03 0.12 3 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 4 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 5 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 0.00 0.35 6 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 0.03 -0.12 7 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 8 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 0.00 -0.35 9 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 10 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 0.28 -0.02 0.12 11 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 12 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 13 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 14 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 15 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 16 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 7 8 9 A A A Frequencies -- 506.0331 629.6227 685.3206 Red. masses -- 3.5559 2.0822 1.0989 Frc consts -- 0.5365 0.4863 0.3041 IR Inten -- 0.8494 0.5517 1.2973 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.08 -0.02 -0.07 0.07 0.00 0.00 0.01 2 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 3 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 4 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 5 1 -0.25 0.07 -0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 6 6 0.07 0.02 0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 7 6 -0.13 0.00 -0.08 0.01 -0.07 -0.07 0.00 0.00 0.01 8 1 0.25 0.06 0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 9 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 10 1 -0.02 0.18 0.02 0.08 -0.48 -0.19 0.01 -0.03 0.01 11 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 12 6 0.26 -0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 13 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 14 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 15 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 16 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 10 11 12 A A A Frequencies -- 729.4340 816.6969 876.2453 Red. masses -- 1.1437 1.2524 1.0229 Frc consts -- 0.3585 0.4922 0.4628 IR Inten -- 20.2719 0.3659 0.3655 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 2 6 -0.05 0.00 -0.04 -0.07 0.02 -0.02 -0.01 0.00 0.00 3 1 0.35 -0.11 0.30 0.44 -0.13 0.30 0.01 0.00 0.02 4 1 -0.25 0.14 -0.15 -0.36 0.12 -0.18 0.04 0.01 0.01 5 1 0.31 -0.03 0.26 0.04 0.01 0.07 0.03 0.00 0.03 6 6 -0.05 0.00 -0.04 0.07 0.02 0.02 -0.01 0.00 0.00 7 6 0.00 0.03 -0.02 0.02 -0.04 0.03 0.00 0.00 0.00 8 1 0.31 0.03 0.26 -0.04 0.01 -0.07 0.03 0.00 0.03 9 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 0.01 0.00 0.02 10 1 -0.25 -0.14 -0.15 0.36 0.12 0.18 0.04 -0.01 0.01 11 6 0.02 0.00 0.02 0.04 0.01 0.02 -0.01 0.00 0.02 12 6 0.02 0.00 0.02 -0.04 0.01 -0.02 -0.01 0.00 0.02 13 1 0.00 0.02 0.02 0.04 0.03 0.04 0.23 -0.42 -0.13 14 1 -0.01 -0.01 0.02 0.04 -0.02 0.03 -0.09 0.42 -0.26 15 1 0.00 -0.02 0.02 -0.04 0.03 -0.04 0.23 0.42 -0.13 16 1 -0.01 0.01 0.02 -0.04 -0.02 -0.04 -0.09 -0.42 -0.26 13 14 15 A A A Frequencies -- 916.1725 923.2313 938.4224 Red. masses -- 1.2148 1.1523 1.0717 Frc consts -- 0.6008 0.5787 0.5561 IR Inten -- 2.2281 29.2797 0.9497 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 2 6 0.01 0.03 -0.02 0.05 0.01 0.05 -0.01 0.00 0.01 3 1 0.32 -0.05 0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 4 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 0.06 0.00 0.03 5 1 0.08 -0.02 0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 6 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 7 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 8 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 9 1 0.32 0.05 0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 10 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 -0.05 0.00 -0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 12 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.02 0.00 0.05 13 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 14 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 15 1 -0.28 -0.05 -0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 16 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 16 17 18 A A A Frequencies -- 984.3650 992.5260 1046.3510 Red. masses -- 1.4585 1.2843 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6417 2.4798 1.3721 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 2 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 0.01 0.00 0.00 3 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 4 1 0.17 -0.02 0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 5 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 6 6 0.11 0.02 0.08 0.03 0.03 0.02 -0.01 0.00 0.00 7 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 8 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 9 1 0.15 0.02 0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 10 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 11 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 12 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 13 1 0.01 -0.02 0.00 -0.12 0.03 -0.05 -0.32 0.07 -0.17 14 1 0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 15 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 0.32 0.06 0.17 16 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 19 20 21 A A A Frequencies -- 1088.5084 1100.5978 1101.0820 Red. masses -- 1.5748 1.2071 1.3602 Frc consts -- 1.0994 0.8615 0.9716 IR Inten -- 0.1023 35.2523 0.0690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 -0.05 0.06 -0.02 0.04 0.05 -0.06 0.02 2 6 -0.01 0.06 0.08 0.00 -0.01 -0.02 -0.02 0.04 0.02 3 1 -0.21 -0.11 0.36 -0.26 0.04 -0.12 -0.39 0.00 0.01 4 1 0.37 0.22 -0.02 -0.33 0.05 -0.10 -0.25 0.19 -0.15 5 1 -0.01 0.21 -0.02 0.01 -0.05 0.01 0.00 0.14 -0.04 6 6 0.01 0.06 -0.08 0.00 0.01 -0.02 0.02 0.04 -0.02 7 6 0.04 -0.09 0.05 0.06 0.02 0.04 -0.05 -0.06 -0.02 8 1 0.01 0.21 0.02 0.01 0.04 0.01 0.00 0.14 0.04 9 1 0.21 -0.11 -0.36 -0.27 -0.04 -0.12 0.37 0.00 -0.02 10 1 -0.37 0.22 0.02 -0.34 -0.06 -0.11 0.23 0.18 0.14 11 6 -0.04 0.01 -0.01 0.04 0.00 0.02 0.08 -0.01 0.02 12 6 0.04 0.01 0.01 0.05 0.00 0.02 -0.08 -0.01 -0.02 13 1 0.12 -0.04 0.06 -0.30 0.09 -0.15 -0.28 0.10 -0.14 14 1 0.20 -0.01 0.04 -0.34 0.11 -0.11 -0.31 0.04 -0.08 15 1 -0.12 -0.04 -0.06 -0.32 -0.09 -0.16 0.27 0.10 0.13 16 1 -0.20 -0.01 -0.04 -0.36 -0.11 -0.11 0.29 0.04 0.07 22 23 24 A A A Frequencies -- 1170.6148 1208.3430 1268.0216 Red. masses -- 1.4781 1.1966 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0804 0.2403 0.4083 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 2 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 3 1 -0.01 0.00 -0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 4 1 -0.07 0.03 -0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 5 1 -0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 6 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 7 6 -0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 8 1 0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 9 1 0.01 0.00 0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 10 1 0.07 0.03 0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 13 1 0.13 -0.47 -0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 14 1 -0.03 0.45 -0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 15 1 -0.13 -0.47 0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 16 1 0.03 0.45 0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.7229 1370.9064 1393.0715 Red. masses -- 1.1962 1.2492 1.1026 Frc consts -- 1.2915 1.3833 1.2607 IR Inten -- 0.0217 0.4078 0.7263 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.04 -0.04 0.00 0.04 -0.02 -0.02 0.03 2 6 -0.04 0.02 0.04 0.05 -0.05 -0.05 -0.03 -0.03 0.03 3 1 0.10 0.03 -0.11 -0.08 -0.04 0.22 0.22 0.03 -0.40 4 1 0.16 0.19 -0.06 -0.15 -0.36 0.14 0.13 0.40 -0.10 5 1 -0.09 -0.13 0.10 0.14 0.18 -0.13 0.03 0.13 -0.03 6 6 -0.04 -0.02 0.04 0.05 0.05 -0.05 0.03 -0.03 -0.03 7 6 0.02 -0.02 -0.04 -0.04 0.00 0.04 0.02 -0.02 -0.03 8 1 -0.09 0.13 0.10 0.14 -0.18 -0.13 -0.03 0.13 0.03 9 1 0.10 -0.03 -0.11 -0.08 0.04 0.22 -0.22 0.03 0.40 10 1 0.16 -0.19 -0.06 -0.15 0.36 0.14 -0.13 0.40 0.10 11 6 0.01 0.06 0.00 -0.01 0.02 -0.01 0.00 -0.03 0.00 12 6 0.01 -0.06 0.00 -0.01 -0.02 -0.01 0.00 -0.03 0.00 13 1 -0.08 0.39 0.16 0.02 0.25 0.17 -0.02 0.17 0.12 14 1 0.07 0.39 -0.17 0.11 0.26 -0.12 0.07 0.16 -0.09 15 1 -0.08 -0.39 0.16 0.02 -0.25 0.17 0.02 0.17 -0.12 16 1 0.07 -0.39 -0.17 0.11 -0.26 -0.12 -0.07 0.16 0.09 28 29 30 A A A Frequencies -- 1395.6168 1484.1252 1540.6477 Red. masses -- 1.1157 1.8384 3.7971 Frc consts -- 1.2803 2.3858 5.3102 IR Inten -- 0.2984 0.9730 3.6769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 -0.06 0.04 -0.01 2 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 -0.01 -0.20 0.01 3 1 0.10 0.01 -0.17 0.20 -0.03 -0.43 0.21 0.00 -0.09 4 1 0.08 0.17 -0.04 0.03 0.42 -0.07 0.19 -0.02 0.08 5 1 0.02 0.06 -0.02 0.09 0.07 -0.12 0.12 0.05 -0.05 6 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 -0.01 0.20 0.01 7 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 -0.06 -0.04 -0.01 8 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 0.12 -0.05 -0.05 9 1 -0.10 0.01 0.17 0.20 0.03 -0.43 0.21 0.00 -0.09 10 1 -0.08 0.17 0.04 0.03 -0.42 -0.07 0.19 0.02 0.08 11 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 0.06 0.28 0.02 12 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 0.06 -0.28 0.02 13 1 0.03 -0.36 -0.27 0.05 0.04 0.10 -0.08 -0.11 -0.33 14 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 -0.28 -0.12 0.18 15 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 -0.08 0.11 -0.33 16 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 -0.28 0.12 0.18 31 32 33 A A A Frequencies -- 1689.7655 1720.4787 3144.6694 Red. masses -- 6.6529 8.8677 1.0978 Frc consts -- 11.1921 15.4653 6.3963 IR Inten -- 3.8897 0.0617 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.19 0.20 -0.09 -0.15 0.12 0.00 -0.01 -0.01 2 6 0.23 0.21 -0.22 0.13 0.43 -0.12 0.00 0.00 0.00 3 1 0.04 -0.16 -0.16 -0.08 -0.10 0.03 0.01 0.09 0.01 4 1 -0.06 0.21 0.09 -0.12 0.18 -0.01 -0.05 0.06 0.17 5 1 -0.05 -0.36 -0.01 -0.07 0.00 -0.01 0.05 -0.04 -0.06 6 6 -0.23 0.21 0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 7 6 0.19 -0.19 -0.20 -0.09 0.15 0.12 0.00 -0.01 0.01 8 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 -0.05 -0.04 0.06 9 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 -0.01 0.08 -0.01 10 1 0.06 0.21 -0.09 -0.12 -0.18 -0.01 0.05 0.06 -0.16 11 6 -0.01 0.01 -0.01 -0.02 0.31 -0.01 -0.02 0.00 0.06 12 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 0.02 0.00 -0.06 13 1 0.05 -0.02 0.02 0.13 -0.03 -0.14 0.25 0.26 -0.34 14 1 0.01 -0.01 0.01 -0.03 -0.03 0.18 0.06 -0.24 -0.38 15 1 -0.05 -0.02 -0.02 0.13 0.03 -0.14 -0.24 0.26 0.34 16 1 -0.01 -0.01 -0.01 -0.03 0.03 0.18 -0.06 -0.24 0.38 34 35 36 A A A Frequencies -- 3149.1944 3150.6607 3174.2148 Red. masses -- 1.0938 1.0914 1.1087 Frc consts -- 6.3910 6.3832 6.5814 IR Inten -- 3.0302 0.7859 7.6206 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 2 6 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 3 1 0.04 0.31 0.02 0.04 0.27 0.02 -0.01 -0.05 -0.01 4 1 -0.16 0.18 0.53 -0.14 0.15 0.45 0.00 0.00 -0.02 5 1 0.14 -0.13 -0.18 0.19 -0.17 -0.24 -0.03 0.03 0.04 6 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 7 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 8 1 0.14 0.13 -0.18 -0.19 -0.17 0.24 -0.04 -0.03 0.05 9 1 0.04 -0.30 0.02 -0.04 0.28 -0.02 -0.01 0.05 -0.01 10 1 -0.16 -0.18 0.52 0.14 0.16 -0.46 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 12 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 13 1 0.02 0.03 -0.03 -0.08 -0.09 0.11 0.28 0.30 -0.40 14 1 0.00 -0.02 -0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 15 1 0.02 -0.03 -0.04 0.08 -0.08 -0.11 0.28 -0.30 -0.40 16 1 0.00 0.02 -0.02 0.02 0.08 -0.12 0.05 0.22 -0.33 37 38 39 A A A Frequencies -- 3174.5888 3183.4514 3187.2509 Red. masses -- 1.0851 1.0858 1.0506 Frc consts -- 6.4429 6.4835 6.2882 IR Inten -- 12.3362 42.2246 18.3028 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 2 6 0.03 -0.02 -0.03 -0.03 0.02 0.04 0.00 0.00 0.00 3 1 0.03 0.21 0.02 -0.01 -0.09 0.00 -0.01 -0.07 -0.01 4 1 -0.08 0.08 0.26 0.07 -0.07 -0.22 -0.02 0.03 0.06 5 1 -0.33 0.29 0.43 0.35 -0.31 -0.45 -0.04 0.04 0.06 6 6 -0.03 -0.02 0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 7 6 -0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 8 1 0.33 0.29 -0.42 0.35 0.31 -0.45 -0.04 -0.04 0.06 9 1 -0.03 0.21 -0.02 -0.01 0.09 0.00 -0.01 0.07 -0.01 10 1 0.08 0.08 -0.26 0.07 0.07 -0.22 -0.02 -0.03 0.06 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.02 12 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 13 1 0.00 0.00 0.00 0.05 0.05 -0.07 0.19 0.18 -0.29 14 1 0.00 0.01 0.02 -0.01 0.02 0.04 -0.09 0.28 0.49 15 1 0.01 -0.01 -0.01 0.05 -0.05 -0.07 0.19 -0.18 -0.29 16 1 0.00 0.02 -0.03 -0.01 -0.02 0.04 -0.09 -0.28 0.49 40 41 42 A A A Frequencies -- 3195.9307 3197.8947 3198.5892 Red. masses -- 1.0518 1.0549 1.0505 Frc consts -- 6.3294 6.3564 6.3322 IR Inten -- 2.1974 4.4515 40.6918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 0.01 0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.05 0.47 0.07 0.07 0.61 0.09 -0.04 -0.34 -0.05 4 1 0.08 -0.11 -0.26 0.09 -0.13 -0.30 -0.06 0.08 0.20 5 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 -0.02 0.02 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 -0.01 0.02 0.01 8 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 0.02 0.02 -0.03 9 1 -0.05 0.45 -0.07 0.06 -0.60 0.08 0.04 -0.39 0.06 10 1 -0.07 -0.10 0.25 0.08 0.12 -0.28 0.07 0.09 -0.22 11 6 0.01 0.03 0.01 0.00 -0.01 0.00 0.01 0.03 0.00 12 6 -0.01 0.03 -0.01 0.00 0.00 0.00 -0.01 0.03 0.00 13 1 -0.14 -0.14 0.21 0.05 0.05 -0.07 -0.18 -0.18 0.27 14 1 0.05 -0.16 -0.29 -0.01 0.04 0.07 0.06 -0.19 -0.34 15 1 0.14 -0.14 -0.21 0.03 -0.03 -0.04 0.19 -0.18 -0.28 16 1 -0.05 -0.17 0.29 -0.01 -0.02 0.03 -0.06 -0.20 0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.37382 467.77493 735.39729 X 0.99964 0.00016 -0.02693 Y -0.00016 1.00000 0.00002 Z 0.02693 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18516 0.11778 Rotational constants (GHZ): 4.37647 3.85814 2.45410 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.5 (Joules/Mol) 88.86843 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.84 354.90 391.88 560.69 607.21 (Kelvin) 728.07 905.89 986.02 1049.49 1175.04 1260.72 1318.17 1328.32 1350.18 1416.28 1428.02 1505.46 1566.12 1583.51 1584.21 1684.25 1738.53 1824.40 1947.70 1972.43 2004.32 2007.98 2135.32 2216.65 2431.19 2475.38 4524.47 4530.98 4533.09 4566.98 4567.52 4580.27 4585.74 4598.23 4601.05 4602.05 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.925 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207879D-51 -51.682189 -119.002637 Total V=0 0.287572D+14 13.458747 30.989911 Vib (Bot) 0.527524D-64 -64.277758 -148.005006 Vib (Bot) 1 0.137824D+01 0.139324 0.320806 Vib (Bot) 2 0.792473D+00 -0.101015 -0.232597 Vib (Bot) 3 0.708704D+00 -0.149535 -0.344318 Vib (Bot) 4 0.460789D+00 -0.336498 -0.774815 Vib (Bot) 5 0.415411D+00 -0.381522 -0.878488 Vib (Bot) 6 0.323044D+00 -0.490738 -1.129966 Vib (V=0) 0.729757D+01 0.863179 1.987542 Vib (V=0) 1 0.196613D+01 0.293613 0.676068 Vib (V=0) 2 0.143702D+01 0.157464 0.362574 Vib (V=0) 3 0.136733D+01 0.135873 0.312860 Vib (V=0) 4 0.117995D+01 0.071862 0.165469 Vib (V=0) 5 0.115005D+01 0.060717 0.139806 Vib (V=0) 6 0.109528D+01 0.039525 0.091009 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134825D+06 5.129771 11.811735 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001234 0.000016970 -0.000005652 2 6 -0.000038150 -0.000000444 -0.000002749 3 1 -0.000001114 -0.000001444 -0.000006638 4 1 -0.000005223 -0.000001665 0.000012301 5 1 -0.000004163 -0.000003660 0.000001584 6 6 0.000023716 0.000003834 0.000031246 7 6 0.000003318 0.000005123 -0.000044540 8 1 0.000004362 -0.000000511 -0.000012442 9 1 0.000003507 -0.000000952 0.000011720 10 1 0.000010772 -0.000009438 0.000000439 11 6 0.000010035 -0.000015982 0.000031261 12 6 -0.000019038 0.000004946 0.000011385 13 1 0.000007023 0.000003400 -0.000022245 14 1 0.000004797 0.000006149 -0.000007752 15 1 -0.000001424 -0.000011501 0.000004152 16 1 0.000002815 0.000005175 -0.000002069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044540 RMS 0.000013592 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069103 RMS 0.000018821 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.77369 0.00801 0.01338 0.01563 0.02071 Eigenvalues --- 0.02380 0.02773 0.03410 0.03491 0.04132 Eigenvalues --- 0.05055 0.06852 0.08795 0.09380 0.09959 Eigenvalues --- 0.10674 0.11219 0.11515 0.11652 0.12058 Eigenvalues --- 0.12817 0.13291 0.15044 0.18435 0.20432 Eigenvalues --- 0.33685 0.34141 0.34907 0.34965 0.35525 Eigenvalues --- 0.36464 0.36843 0.37096 0.37268 0.38490 Eigenvalues --- 0.44018 0.62866 0.65926 0.69179 0.96389 Eigenvalues --- 1.04389 1.47283 Eigenvectors required to have negative eigenvalues: A20 A7 R11 R5 R7 1 0.44735 0.36791 -0.32626 0.25034 -0.24962 R6 R1 A5 D17 D18 1 0.23651 -0.19546 0.19125 -0.19003 0.18037 Angle between quadratic step and forces= 80.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025738 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61132 0.00000 0.00000 0.00001 0.00001 2.61134 R2 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R3 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08015 R4 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R5 2.64084 0.00005 0.00000 0.00001 0.00001 2.64085 R6 4.37703 0.00002 0.00000 -0.00096 -0.00096 4.37608 R7 2.61129 0.00001 0.00000 0.00005 0.00005 2.61134 R8 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R9 2.07657 0.00001 0.00000 0.00003 0.00003 2.07659 R10 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R11 2.61330 -0.00002 0.00000 0.00003 0.00003 2.61333 R12 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R13 2.07803 0.00000 0.00000 -0.00001 -0.00001 2.07801 R14 2.07908 0.00001 0.00000 0.00003 0.00003 2.07911 R15 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 A1 2.09438 -0.00001 0.00000 0.00000 0.00000 2.09438 A2 2.11612 0.00001 0.00000 0.00002 0.00002 2.11615 A3 2.00271 0.00000 0.00000 -0.00007 -0.00007 2.00265 A4 2.08824 -0.00002 0.00000 -0.00004 -0.00004 2.08820 A5 2.11509 0.00003 0.00000 -0.00002 -0.00002 2.11507 A6 2.06629 -0.00001 0.00000 0.00005 0.00005 2.06635 A7 1.40140 0.00002 0.00000 0.00027 0.00027 1.40167 A8 2.11502 0.00003 0.00000 0.00005 0.00005 2.11507 A9 2.06630 -0.00001 0.00000 0.00005 0.00005 2.06635 A10 2.08825 -0.00002 0.00000 -0.00005 -0.00005 2.08820 A11 2.09446 -0.00001 0.00000 -0.00008 -0.00008 2.09438 A12 2.11599 0.00002 0.00000 0.00015 0.00015 2.11615 A13 2.00268 -0.00001 0.00000 -0.00004 -0.00004 2.00265 A14 2.09432 -0.00001 0.00000 -0.00008 -0.00008 2.09424 A15 2.09456 -0.00001 0.00000 0.00000 0.00000 2.09455 A16 2.01183 0.00002 0.00000 0.00017 0.00017 2.01199 A17 2.09434 -0.00001 0.00000 -0.00010 -0.00010 2.09424 A18 2.09455 0.00001 0.00000 0.00000 0.00000 2.09455 A19 2.01199 0.00000 0.00000 0.00001 0.00001 2.01199 A20 1.38060 0.00007 0.00000 0.00025 0.00025 1.38085 D1 -0.01134 0.00002 0.00000 0.00011 0.00011 -0.01123 D2 2.95114 0.00003 0.00000 0.00011 0.00011 2.95126 D3 2.71655 0.00001 0.00000 -0.00004 -0.00004 2.71651 D4 -0.60416 0.00002 0.00000 -0.00003 -0.00003 -0.60419 D5 2.14226 0.00004 0.00000 -0.00007 -0.00007 2.14219 D6 -1.39276 0.00003 0.00000 -0.00019 -0.00019 -1.39295 D7 -0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 D8 -2.96439 0.00000 0.00000 -0.00028 -0.00028 -2.96467 D9 2.96465 0.00002 0.00000 0.00002 0.00002 2.96467 D10 0.00028 0.00001 0.00000 -0.00028 -0.00028 0.00000 D11 -0.84875 -0.00001 0.00000 0.00032 0.00032 -0.84843 D12 -2.95146 0.00000 0.00000 0.00020 0.00020 -2.95126 D13 0.60408 -0.00001 0.00000 0.00011 0.00011 0.60419 D14 0.01071 0.00002 0.00000 0.00051 0.00051 0.01123 D15 -2.71693 0.00001 0.00000 0.00042 0.00042 -2.71651 D16 0.00064 -0.00001 0.00000 -0.00064 -0.00064 0.00000 D17 -2.69639 0.00000 0.00000 -0.00040 -0.00040 -2.69679 D18 2.69718 -0.00001 0.00000 -0.00038 -0.00038 2.69679 D19 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D20 -1.58317 -0.00003 0.00000 -0.00005 -0.00005 -1.58322 D21 1.98335 -0.00003 0.00000 -0.00027 -0.00027 1.98308 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000858 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-1.972144D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1008 -DE/DX = 0.0 ! ! R4 R(2,5) 1.1018 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3975 -DE/DX = 0.0 ! ! R6 R(4,13) 2.3162 -DE/DX = 0.0 ! ! R7 R(6,7) 1.3818 -DE/DX = 0.0 ! ! R8 R(6,8) 1.1018 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(7,10) 1.1008 -DE/DX = 0.0 ! ! R11 R(11,12) 1.3829 -DE/DX = 0.0 ! ! R12 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0996 -DE/DX = 0.0 ! ! R14 R(12,15) 1.1002 -DE/DX = 0.0 ! ! R15 R(12,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9993 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.245 -DE/DX = 0.0 ! ! A3 A(3,1,4) 114.7469 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6471 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.1855 -DE/DX = 0.0 ! ! A6 A(5,2,6) 118.3898 -DE/DX = 0.0 ! ! A7 A(1,4,13) 80.2944 -DE/DX = 0.0 ! ! A8 A(2,6,7) 121.1817 -DE/DX = 0.0 ! ! A9 A(2,6,8) 118.3902 -DE/DX = 0.0 ! ! A10 A(7,6,8) 119.6478 -DE/DX = 0.0 ! ! A11 A(6,7,9) 120.0037 -DE/DX = 0.0 ! ! A12 A(6,7,10) 121.2375 -DE/DX = 0.0 ! ! A13 A(9,7,10) 114.7454 -DE/DX = 0.0 ! ! A14 A(12,11,13) 119.9954 -DE/DX = 0.0 ! ! A15 A(12,11,14) 120.0092 -DE/DX = 0.0 ! ! A16 A(13,11,14) 115.2692 -DE/DX = 0.0 ! ! A17 A(11,12,15) 119.9969 -DE/DX = 0.0 ! ! A18 A(11,12,16) 120.009 -DE/DX = 0.0 ! ! A19 A(15,12,16) 115.2783 -DE/DX = 0.0 ! ! A20 A(4,13,11) 79.1026 -DE/DX = 0.0001 ! ! D1 D(3,1,2,5) -0.6495 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 169.0881 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 155.6467 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -34.6158 -DE/DX = 0.0 ! ! D5 D(2,1,4,13) 122.7424 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) -79.7994 -DE/DX = 0.0 ! ! D7 D(1,2,6,7) -0.0012 -DE/DX = 0.0 ! ! D8 D(1,2,6,8) -169.847 -DE/DX = 0.0 ! ! D9 D(5,2,6,7) 169.8618 -DE/DX = 0.0 ! ! D10 D(5,2,6,8) 0.016 -DE/DX = 0.0 ! ! D11 D(1,4,13,11) -48.6297 -DE/DX = 0.0 ! ! D12 D(2,6,7,9) -169.1061 -DE/DX = 0.0 ! ! D13 D(2,6,7,10) 34.6112 -DE/DX = 0.0 ! ! D14 D(8,6,7,9) 0.6139 -DE/DX = 0.0 ! ! D15 D(8,6,7,10) -155.6688 -DE/DX = 0.0 ! ! D16 D(13,11,12,15) 0.0369 -DE/DX = 0.0 ! ! D17 D(13,11,12,16) -154.4919 -DE/DX = 0.0 ! ! D18 D(14,11,12,15) 154.5368 -DE/DX = 0.0 ! ! D19 D(14,11,12,16) 0.008 -DE/DX = 0.0 ! ! D20 D(12,11,13,4) -90.7087 -DE/DX = 0.0 ! ! D21 D(14,11,13,4) 113.6374 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RAM1|ZDO|C6H10|IR511|02-Dec-2013|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,-1.1347616012,-1.4451575844,0.0007540444|C,-0.44 98364063,-0.2454362498,-0.0318807303|H,-2.2229149429,-1.4526056423,0.1 537686578|H,-0.7317984236,-2.3461175519,-0.4866732071|H,-1.0020563492, 0.7007973978,0.0854167964|C,0.9467321659,-0.2083371023,0.0020736489|C, 1.6918686847,-1.370099845,0.0695040978|H,1.4416192733,0.7656710107,0.1 450973568|H,2.7702173543,-1.3201304329,0.2748925005|H,1.3612109782,-2. 2904797289,-0.4357219164|C,-0.4370040398,-2.1889133062,1.8585855498|C, 0.945010307,-2.1525748949,1.8920494739|H,-0.9579668448,-3.1408417719,1 .6771583351|H,-1.0203922278,-1.4303568737,2.4003107786|H,1.5234403625, 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SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 17:33:55 2013.